2-(hydroxymethyl)-N-[4-(2-methoxyphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 314738
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1ccc(c2c(OC)cccc2)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(cc1)c1ccccc1OC
• InChI: InChI=1S/C20H24N2O3/c1-25-19-8-3-2-7-18(19)15-9-11-16(12-10-15)21-20(24)22-13-5-4-6-17(22)14-23/h2-3,7-12,17,23H,4-6,13-14H2,1H3,(H,21,24)
• InChIKey: NCOCJEBOKCBKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[4-(2-methoxyphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[4-(2-methoxyphenyl)phenyl]piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-(2'-methoxybiphenyl-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.233155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.034348
• LogD (pH = 7.4): 3.0343475
• Log P: 3.034348
• 摩尔折射率: 99.095 cm^3
• 极化性: 38.911873 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4