N-[3-(3-methoxyphenyl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-2-carboxamide

• ChemBase编号: 409831
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)CCN2C(=O)CCC2)C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C26H31N3O4/c1-33-22-10-5-8-20(18-22)19-7-4-9-21(17-19)27-26(32)23-11-2-3-15-29(23)25(31)13-16-28-14-6-12-24(28)30/h4-5,7-10,17-18,23H,2-3,6,11-16H2,1H3,(H,27,32)
• InChIKey: VVLHHGRRUVMNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methoxyphenyl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(3-methoxyphenyl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-2-carboxamide
• 别名: N-(3'-methoxy-3-biphenylyl)-1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.215507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.463634
• LogD (pH = 7.4): 2.4636335
• Log P: 2.463634
• 摩尔折射率: 127.4028 cm^3
• 极化性: 49.883965 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6