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

• ChemBase编号: 827963
• 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)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c21-18(25)17-8-4-12-22-19(17)23-13-5-10-20(14-23,15-24)11-9-16-6-2-1-3-7-16/h1-4,6-8,12,24H,5,9-11,13-15H2,(H2,21,25)
• InChIKey: FDEBZUZOGWWUPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4961061
• LogD (pH = 7.4): 2.6419787
• Log P: 2.6442251
• 摩尔折射率: 99.805 cm^3
• 极化性: 37.543846 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: 2.27
• LOG S: -3.61
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6