N-cyclohexyl-N-methyl-1-{2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide

• ChemBase编号: 574534
• 分子式: C30H35N5O3
• 平均质量: 513.6306
• 单一同位素质量: 513.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCCCC2)C)CC1)Cc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C30H35N5O3/c1-32(21-9-4-3-5-10-21)28(36)20-15-17-34(18-16-20)25-14-8-11-22-27(25)30(38)35(29(22)37)19-26-31-23-12-6-7-13-24(23)33(26)2/h6-8,11-14,20-21H,3-5,9-10,15-19H2,1-2H3
• InChIKey: VAXXGTMSKMEGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-1-{2-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-1-{2-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-4-carboxamide
• 别名: N-cyclohexyl-N-methyl-1-{2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.754353
• LogD (pH = 7.4): 3.8442214
• Log P: 3.8455074
• 摩尔折射率: 147.3986 cm^3
• 极化性: 56.467506 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.6
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5