(3S,4'R)-Benidipine HCl
基本情報
- CAS
119009-45-9- 標準SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1- InChIKey
QZVNQOLPLYWLHQ-JYFHCDHNSA-N- 分子式
- C28H31N3O6
- 平均分子量
- 505.6 g/mol
- 単同位体質量
- 505.22128572
名称と識別子
- 優先名称
- (3S,4'R)-Benidipine HCl
- IUPAC
- 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-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
119009-45-9(3S,4'R)-Benidipine HClBenidipine Impurity T5-O-[(3S)-1-Benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate(R)-3-((S)-1-benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate(3S,4'R)-BenidipineFW2Y4NFS5EBenidipine, (3S,4'R)-3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, [S-(R*,S*)]-3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3S)-1-(phenylmethyl)-3-piperidinyl] ester, (4R)3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3S)-1-(phenylmethyl)-3-piperidinyl ester, (4R)3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, [S-(R*,S*)]
名称をさらに表示
αR,αS-BenidipineAmikacin ImpurityBenidipine Impurity 13,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3S)-1-(phenylmethyl)-3-piperidinyl] ester, (4R)-3-((R)-1-benzylpiperidin-3-yl) 5-methyl (S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride and 3-((S)-1-benzylpiperidin-3-yl) 5-methyl (R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochlori
データベース識別子
- CAS
119009-45-9- PubChem CID
- 10029174
- UNII
- FW2Y4NFS5E
- Nikkaji
- J444.135D
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 114 Ų
- 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)
- 酸解離定数(Pka)
- 8 · 8.00±0.10(Predicted)
関連反応
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