N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 617406
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)Cc2ncccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O3/c23-16-12-22(17(24)11-14-3-1-2-7-20-14)10-6-15(16)21-18(25)13-4-8-19-9-5-13/h1-5,7-9,15-16,23H,6,10-12H2,(H,21,25)/t15-,16-/m1/s1
• InChIKey: ZQZQIZNSWXPAJC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(pyridin-2-ylacetyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.914684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63450664
• LogD (pH = 7.4): -0.6045804
• Log P: -0.6041868
• 摩尔折射率: 90.8886 cm^3
• 极化性: 34.97966 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -0.6
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4