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

• ChemBase编号: 432699
• 分子式: C31H43N5O3
• 平均质量: 533.70482
• 单一同位素质量: 533.33659026
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2c(nn(c2C)C)C)C)C)CC1)C1CCCCCCC1
• Canonical SMILES: O=C(N(C(c1c(C)nn(c1C)C)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C31H43N5O3/c1-20-27(22(3)34(5)32-20)21(2)33(4)29(37)23-16-18-35(19-17-23)26-15-11-14-25-28(26)31(39)36(30(25)38)24-12-9-7-6-8-10-13-24/h11,14-15,21,23-24H,6-10,12-13,16-19H2,1-5H3
• InChIKey: PAHBUHPTWDSFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-methyl-N-[1-(trimethylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.324797
• LogD (pH = 7.4): 4.326884
• Log P: 4.3269105
• 摩尔折射率: 166.5298 cm^3
• 极化性: 58.017323 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: 4.49
• LOG S: -6.95
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 5