1-{2-[(4-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(cyclopropylmethyl)-N-propylpiperidine-4-carboxamide

• ChemBase编号: 356038
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC2CC2)CCC)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)CC1CC1
• InChI: InChI=1S/C28H32ClN3O3/c1-2-14-31(17-19-6-7-19)26(33)21-12-15-30(16-13-21)24-5-3-4-23-25(24)28(35)32(27(23)34)18-20-8-10-22(29)11-9-20/h3-5,8-11,19,21H,2,6-7,12-18H2,1H3
• InChIKey: YXPWZUFEDXOKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-(cyclopropylmethyl)-N-propylpiperidine-4-carboxamide
• IUPAC传统名: 1-{2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-(cyclopropylmethyl)-N-propylpiperidine-4-carboxamide
• 别名: 1-[2-(4-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-(cyclopropylmethyl)-N-propyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7269654
• LogD (pH = 7.4): 4.727087
• Log P: 4.7270885
• 摩尔折射率: 139.2696 cm^3
• 极化性: 52.267517 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 5.57
• LOG S: -7.03
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6