N-cyclohexyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide

• ChemBase编号: 533581
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCCCC2)C)CC1)C(c1sccc1)C
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C27H33N3O3S/c1-18(23-12-7-17-34-23)30-26(32)21-10-6-11-22(24(21)27(30)33)29-15-13-19(14-16-29)25(31)28(2)20-8-4-3-5-9-20/h6-7,10-12,17-20H,3-5,8-9,13-16H2,1-2H3
• InChIKey: ATLWMIZKYSQPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-cyclohexyl-1-{1,3-dioxo-2-[1-(2-thienyl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-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): 4.591743
• LogD (pH = 7.4): 4.5918617
• Log P: 4.591863
• 摩尔折射率: 135.5731 cm^3
• 极化性: 50.902542 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.05
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5