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

• ChemBase编号: 577978
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H23N3O4/c24-18-14-23(19(25)9-13-27-16-4-2-1-3-5-16)12-8-17(18)22-20(26)15-6-10-21-11-7-15/h1-7,10-11,17-18,24H,8-9,12-14H2,(H,22,26)/t17-,18-/m1/s1
• InChIKey: FETHTSMQJCIWQG-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.14412731
• LogD (pH = 7.4): 0.14717272
• Log P: 0.14721183
• 摩尔折射率: 99.3571 cm^3
• 极化性: 38.39356 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.25
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6