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

• ChemBase编号: 352353
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1ccc(c2ccc(cc2)OC)cc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(cc1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H24N2O3/c1-25-19-10-6-17(7-11-19)16-4-8-18(9-5-16)21-20(24)22-12-2-3-15(13-22)14-23/h4-11,15,23H,2-3,12-14H2,1H3,(H,21,24)
• InChIKey: RIGCZEFYYPDCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-[4-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-[4-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-(4'-methoxybiphenyl-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3985405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.634534
• LogD (pH = 7.4): 2.6345336
• Log P: 2.634534
• 摩尔折射率: 99.434 cm^3
• 极化性: 38.90635 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: 2.57
• LOG S: -3.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4