3-(hydroxymethyl)-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 390412
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(N1CC(CO)CCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: OCC1CCCN(C1)C(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C15H22N2O3/c1-11-8-13(20-2)5-6-14(11)16-15(19)17-7-3-4-12(9-17)10-18/h5-6,8,12,18H,3-4,7,9-10H2,1-2H3,(H,16,19)
• InChIKey: DNVXDLWMQGQGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(hydroxymethyl)-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.228173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5007299
• LogD (pH = 7.4): 1.5007299
• Log P: 1.5007299
• 摩尔折射率: 79.339 cm^3
• 极化性: 29.734497 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3