1-[2-(4-methoxyphenyl)ethyl]-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 443960
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(C)cccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C24H30N2O3/c1-18-5-3-4-6-20(18)13-15-25-24(28)21-9-12-23(27)26(17-21)16-14-19-7-10-22(29-2)11-8-19/h3-8,10-11,21H,9,12-17H2,1-2H3,(H,25,28)
• InChIKey: PWYWBJIZXSOBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.779623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2660396
• LogD (pH = 7.4): 3.2660396
• Log P: 3.2660396
• 摩尔折射率: 114.8 cm^3
• 极化性: 44.306904 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7