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

• ChemBase编号: 675904
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H21N3O5/c1-27-17-5-4-12(9-15(17)23)19(26)22-8-6-14(16(24)11-22)21-18(25)13-3-2-7-20-10-13/h2-5,7,9-10,14,16,23-24H,6,8,11H2,1H3,(H,21,25)/t14-,16-/m1/s1
• InChIKey: UBNFWIKGAUTBCU-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.267272
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2189162
• LogD (pH = 7.4): -0.21964364
• Log P: -0.21376662
• 摩尔折射率: 97.8102 cm^3
• 极化性: 36.989292 Å^3
• 极化表面积: 111.99 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: 6
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.86
• 极化表面积: 111.99 Å^2
• 可自由旋转的化学键: 4