N-[(3R,4R)-3-hydroxy-1-[(phenylcarbamoyl)carbonyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 845238
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H20N4O4/c24-16-12-23(19(27)18(26)21-14-4-2-1-3-5-14)11-8-15(16)22-17(25)13-6-9-20-10-7-13/h1-7,9-10,15-16,24H,8,11-12H2,(H,21,26)(H,22,25)/t15-,16-/m1/s1
• InChIKey: GVBMYNFBNZUJBE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(phenylcarbamoyl)carbonyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(phenylcarbamoyl)carbonyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-{(3R*,4R*)-1-[anilino(oxo)acetyl]-3-hydroxypiperidin-4-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.263078
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.21589363
• LogD (pH = 7.4): -0.21290398
• Log P: -0.21280843
• 摩尔折射率: 98.7678 cm^3
• 极化性: 37.100845 Å^3
• 极化表面积: 111.63 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: 3
• Log P: -1.04
• LOG S: -2.31
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 4