1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 324394
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(C)C)C)CC1)C1CCCCCC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1)C)C
• InChI: InChI=1S/C25H35N3O3/c1-17(2)26(3)23(29)18-13-15-27(16-14-18)21-12-8-11-20-22(21)25(31)28(24(20)30)19-9-6-4-5-7-10-19/h8,11-12,17-19H,4-7,9-10,13-16H2,1-3H3
• InChIKey: HMRHUYWEZJZCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)-N-isopropyl-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-isopropyl-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7557635
• LogD (pH = 7.4): 3.7558837
• Log P: 3.7558854
• 摩尔折射率: 123.4202 cm^3
• 极化性: 46.330757 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.18
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3