N-[(3R,4R)-3-hydroxy-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 510739
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nccc1)c1ccc(CN2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H23N5O2/c27-20-15-25(13-9-18(20)24-21(28)19-4-1-2-10-22-19)14-16-5-7-17(8-6-16)26-12-3-11-23-26/h1-8,10-12,18,20,27H,9,13-15H2,(H,24,28)/t18-,20-/m1/s1
• InChIKey: ZGSQSDKPXSFLPB-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[4-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1727966
• LogD (pH = 7.4): 0.59773517
• Log P: 1.3625431
• 摩尔折射率: 107.0267 cm^3
• 极化性: 41.401203 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.53
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5