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

• ChemBase编号: 372104
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2cn(nc2)C)C)CC1)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C27H35N5O3/c1-29(17-19-16-28-30(2)18-19)25(33)20-12-14-31(15-13-20)23-11-7-10-22-24(23)27(35)32(26(22)34)21-8-5-3-4-6-9-21/h7,10-11,16,18,20-21H,3-6,8-9,12-15,17H2,1-2H3
• InChIKey: WTWUAZPPSOZFRD-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-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1346338
• LogD (pH = 7.4): 3.1348329
• Log P: 3.1348355
• 摩尔折射率: 147.7688 cm^3
• 极化性: 50.82151 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -6.25
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5