N-cyclohexyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 540931
• 分子式: C31H34N4O3
• 平均质量: 510.62666
• 单一同位素质量: 510.26309097
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(C2CCCCC2)C)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C31H34N4O3/c1-33(24-11-3-2-4-12-24)29(36)23-10-8-16-34(20-23)27-15-7-13-25-28(27)31(38)35(30(25)37)19-21-17-22-9-5-6-14-26(22)32-18-21/h5-7,9,13-15,17-18,23-24H,2-4,8,10-12,16,19-20H2,1H3
• InChIKey: KMCOOQWRAUTMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-cyclohexyl-1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5567875
• LogD (pH = 7.4): 4.5757217
• Log P: 4.5759687
• 摩尔折射率: 148.0317 cm^3
• 极化性: 57.00465 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 5.73
• LOG S: -6.5
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5