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

• ChemBase编号: 479164
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(cc2)OC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H30N2O4/c1-29-21-8-3-18(4-9-21)13-15-25-24(28)20-7-12-23(27)26(17-20)16-14-19-5-10-22(30-2)11-6-19/h3-6,8-11,20H,7,12-17H2,1-2H3,(H,25,28)
• InChIKey: IIEGZWLNOYKYMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5949469
• LogD (pH = 7.4): 2.5949469
• Log P: 2.5949469
• 摩尔折射率: 116.222 cm^3
• 极化性: 45.05911 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.96
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7