N-benzyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethylpiperidine-3-carboxamide

• ChemBase编号: 503543
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)CC)CCC1)C1CC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-2-27(16-18-8-4-3-5-9-18)24(30)19-10-7-15-28(17-19)22-12-6-11-21-23(22)26(32)29(25(21)31)20-13-14-20/h3-6,8-9,11-12,19-20H,2,7,10,13-17H2,1H3
• InChIKey: XYBCAOQSBDAUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethylpiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-ethylpiperidine-3-carboxamide
• 别名: N-benzyl-1-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-ethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4413774
• LogD (pH = 7.4): 3.4414158
• Log P: 3.4414163
• 摩尔折射率: 125.056 cm^3
• 极化性: 46.71076 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5