3-ethyl-3-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 364508
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)NCCc2ccc(cc2)OC)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C18H28N2O3/c1-3-18(14-21)10-4-12-20(13-18)17(22)19-11-9-15-5-7-16(23-2)8-6-15/h5-8,21H,3-4,9-14H2,1-2H3,(H,19,22)
• InChIKey: JVPUSVMWSKVKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: 3-ethyl-3-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
• 别名: 3-ethyl-3-(hydroxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.901913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9197942
• LogD (pH = 7.4): 1.9197947
• Log P: 1.9197947
• 摩尔折射率: 91.0509 cm^3
• 极化性: 35.337708 Å^3
• 极化表面积: 61.8 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: 2.76
• LOG S: -3.89
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6