N-[(4-chlorophenyl)(phenyl)methyl]-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carboxamide

• ChemBase编号: 824159
• 分子式: C30H28ClN3O3
• 平均质量: 514.01462
• 单一同位素质量: 513.18191945
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC(c2ccc(cc2)Cl)c2ccccc2)CC1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C30H28ClN3O3/c31-22-11-9-20(10-12-22)27(19-5-2-1-3-6-19)32-28(35)21-15-17-33(18-16-21)25-8-4-7-24-26(25)30(37)34(29(24)36)23-13-14-23/h1-12,21,23,27H,13-18H2,(H,32,35)
• InChIKey: FXLPFBDWWJGFRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(phenyl)methyl]-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(phenyl)methyl]-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)piperidine-4-carboxamide
• 别名: N-[(4-chlorophenyl)(phenyl)methyl]-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.372276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0931883
• LogD (pH = 7.4): 5.093304
• Log P: 5.0933094
• 摩尔折射率: 144.6523 cm^3
• 极化性: 54.482502 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.13
• LOG S: -7.72
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6