1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 387585
• 分子式: C30H41N5O3
• 平均质量: 519.67824
• 单一同位素质量: 519.3209402
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C(c2c([nH]nc2C)C)C)C)CC1)C1CCCCCCC1
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C30H41N5O3/c1-19-26(20(2)32-31-19)21(3)33(4)28(36)22-15-17-34(18-16-22)25-14-10-13-24-27(25)30(38)35(29(24)37)23-11-8-6-5-7-9-12-23/h10,13-14,21-23H,5-9,11-12,15-18H2,1-4H3,(H,31,32)
• InChIKey: MEDQYNMVXRGHLS-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-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.012282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.200403
• LogD (pH = 7.4): 4.203199
• Log P: 4.2032347
• 摩尔折射率: 151.3138 cm^3
• 极化性: 56.258186 Å^3
• 极化表面积: 89.61 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: 1
• Log P: 4.73
• LOG S: -6.7
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5