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

• ChemBase编号: 782043
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H19N3O4/c22-14-3-1-2-13(10-14)18(25)21-9-6-15(16(23)11-21)20-17(24)12-4-7-19-8-5-12/h1-5,7-8,10,15-16,22-23H,6,9,11H2,(H,20,24)/t15-,16-/m1/s1
• InChIKey: OWWOVHFVBXYDDI-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.817922
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.05938741
• LogD (pH = 7.4): -0.07230857
• Log P: -0.05609535
• 摩尔折射率: 91.347 cm^3
• 极化性: 34.442986 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: -1.45
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3