N-[(3R,4R)-1-(3-acetylbenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 602179
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H21N3O4/c1-13(24)14-5-4-6-15(11-14)20(27)23-10-8-16(18(25)12-23)22-19(26)17-7-2-3-9-21-17/h2-7,9,11,16,18,25H,8,10,12H2,1H3,(H,22,26)/t16-,18-/m1/s1
• InChIKey: VCAKOIUQGADVPK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3-acetylbenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(3-acetylbenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(3-acetylbenzoyl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19095068
• LogD (pH = 7.4): 0.1909675
• Log P: 0.19096781
• 摩尔折射率: 99.3969 cm^3
• 极化性: 37.56678 Å^3
• 极化表面积: 99.6 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: -0.89
• LOG S: -2.43
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4