2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 372287
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H25N3O2/c21-18(25)17-7-4-12-22-19(17)23-13-10-20(15-24,11-14-23)9-8-16-5-2-1-3-6-16/h1-7,12,24H,8-11,13-15H2,(H2,21,25)
• InChIKey: UNEVCGDFIIEIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.729692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3384917
• LogD (pH = 7.4): 2.48604
• Log P: 2.4883175
• 摩尔折射率: 99.959 cm^3
• 极化性: 37.54387 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.6
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6