2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 858896
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(C(=O)N)cccn1)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c20-16-7-2-1-5-14(16)11-19(13-24)8-4-10-23(12-19)18-15(17(21)25)6-3-9-22-18/h1-3,5-7,9,24H,4,8,10-13H2,(H2,21,25)
• InChIKey: OVJJRQLBKKJBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.726425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1942713
• LogD (pH = 7.4): 2.3401124
• Log P: 2.3423584
• 摩尔折射率: 95.4204 cm^3
• 极化性: 35.386276 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 5