3-Methyl 5-(1-(phenylmethyl)-3-piperidinyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate

HCID 2324CAS 91599-75-6

基本情報

標準SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
InChIKey: QZVNQOLPLYWLHQ-UHFFFAOYSA-N
分子式: C28H31N3O6
平均分子量: 505.6 g/mol
単同位体質量: 505.22128571

名称と識別子

優先名称: 3-Methyl 5-(1-(phenylmethyl)-3-piperidinyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
IUPAC: 5-O-(1-benzylpiperidin-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
英語名: benidipine
分子式: C28H31N3O6
分子量: 505.56

名称と別名

91599-75-63-Methyl 5-[1-(phenylmethyl)-3-piperidinyl] 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate3-Methyl 5-(1-(phenylmethyl)-3-piperidinyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylateRefChem:2805525-O-(1-benzylpiperidin-3-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl1-(phenylmethyl)-3-piperidinyl ester, [R-(R*,S*)]-3,5-Pyridinedicarboxylic acid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl1-(phenylmethyl)-3-piperidinyl ester, [S-(R*,S*)]-SCHEMBL24517SCHEMBL30567641GTPL10159BDBM642533DTXSID401107659

名称をさらに表示

BISBENZYL PIPERIDYL ESTER3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[1-(phenylmethyl)-3-piperidinyl] ester

RDA59975Benidipine5-(1-Benzylpiperidin-3-yl)US20230414632, Compound I-fNCGC00389410-013-(1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateFB176235PD033058

データベース識別子

CAS: 91599-75-6
PubChem CID: 2324
DTXSID: DTXSID401107659
ChEMBL: CHEMBL2074972
Nikkaji: J312.692G

物性

構造計算による物性

XLogP: 4.6
極性表面積: 114 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 37
形式電荷: 0
複雑度: 933

物理化学的性質

沸点: 625.2 · 625.2±55.0 °C(Predicted)
比重(密度): 1.29 · 1.29±0.1 g/cm3(Predicted)
溶解性: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 8 · 8.00±0.10(Predicted)
外見: Solid
色: Light Yellow to Yellow
安定性: Hygroscopic, Moisture Sensitive

化学と産業

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