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

• ChemBase编号: 826870
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccncc1)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O3/c20-15-3-1-13(2-4-15)11-18(25)23-10-7-16(17(24)12-23)22-19(26)14-5-8-21-9-6-14/h1-6,8-9,16-17,24H,7,10-12H2,(H,22,26)/t16-,17-/m1/s1
• InChIKey: DHLSHCLLYHKDFT-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8285955
• LogD (pH = 7.4): 0.8316409
• Log P: 0.83168
• 摩尔折射率: 98.2223 cm^3
• 极化性: 37.753254 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.62
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4