N-[3-[1-[4-(3,4-ジフルオロフェノキシ)ベンジル]ピペリジン-4-イル]-4-メチルフェニル]-2-メチルプロパンアミド

N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide

HCID 16756754

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 487051-12-7
標準SMILES: Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
分子式: C29H32F2N2O2
平均分子量: 478.6 g/mol
単同位体質量: 478.24318459

名称と識別子

優先名称: N-(3-{1-[4-(3,4-Difluorophenoxy)benzyl]-4-piperidinyl}-4-methylphenyl)-2-methylpropanamide
IUPAC: N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide
現地名: N-[3-[1-[4-(3,4-ジフルオロフェノキシ)ベンジル]ピペリジン-4-イル]-4-メチルフェニル]-2-メチルプロパンアミド
英語名: N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride
分子式: C29H32F2N2O2
分子量: 478.57

名称と別名

SNAP-94847SNAP 94847487051-12-7N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL}-4-METHYLPHENYL)-2-METHYLPROPANAMIDECHEMBL242004A1D6TN-(3-(1-(4-(3,4-difluorophenoxy)benzyl)piperidin-4-yl)-4-methylphenyl)isobutyramideN-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamideSNAP94847N-(3-{1-[4-(3,4-DIFLUOROPHENOXY)BENZYL]-4-PIPERIDINYL)-4-METHYLPHENYL)-2-METHYLPROPANAMIDESNAP-94847 hydrochlorideorb1689891

名称をさらに表示

N-[3-[1-[4-(3,4-ジフルオロフェノキシ)ベンジル]ピペリジン-4-イル]-4-メチルフェニル]-2-メチルプロパンアミドN-[3-(1-{[4-(3,4-ジフルオロフェノキシ)フェニル]メチル}ピペリジン-4-イル)-4-メチルフェニル]-2-メチルプロパンアミドSNAP-94847 >=98% (HPLC)SNAP 94847 hydrochlorideN-[3-(1-{[4-(3,4-difluorophenoxy)phenyl]methyl}piperidin-4-yl)-4-methylphenyl]-2-methylpropanamideN-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methyl-propanamidePropanamide, N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methyl-N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride

SCHEMBL5660385SCHEMBL29766907VMLZFUVIKCGATC-UHFFFAOYSA-NDTXSID401028550EX-A3089BDBM50219053ZB1571AKOS040758743

データベース識別子

CAS: 487051-12-7
PubChem CID: 16756754
DTXSID: DTXSID401028550
ChEMBL: CHEMBL242004
EC Number: 803-839-8
Nikkaji: J2.917.196C

物性

構造計算による物性

XLogP: 6.3
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 7
重原子数: 35
形式電荷: 0
複雑度: 661

物理化学的性質

貯蔵温度: Desiccate at RT
溶解性: 20 mg/mL、透明 · DMSO：可溶20mg/mL、透明
外見: 粉
色: 白からベージュ
InChIKey: DEDUDFNRQKUBRH-UHFFFAOYSA-N
SMILES: Fc1c(ccc(c1)Oc2ccc(cc2)CN3CCC(CC3)c4c(ccc(c4)NC(=O)C(C)C)C)F.Cl

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.