N,N-diethyl-1-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-4-carboxamide

• ChemBase编号: 481751
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(C(=O)N(CC)CC)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C29H35N3O4/c1-4-31(5-2)27(35)23-15-17-32(18-16-23)26(34)20-29(19-25(33)30(3)28(29)36)24-13-11-22(12-14-24)21-9-7-6-8-10-21/h6-14,23H,4-5,15-20H2,1-3H3
• InChIKey: VPARRBFENDWBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl}piperidine-4-carboxamide
• 别名: 1-{[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3021064
• LogD (pH = 7.4): 2.3021069
• Log P: 2.3021069
• 摩尔折射率: 138.8615 cm^3
• 极化性: 54.81463 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 2.19
• LOG S: -5.34
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5