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

• ChemBase编号: 343803
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)C)CC1)CCn1nc(cc1C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H33N5O3/c1-20-18-21(2)34(30-20)17-16-33-28(36)24-10-7-11-25(26(24)29(33)37)32-14-12-23(13-15-32)27(35)31(3)19-22-8-5-4-6-9-22/h4-11,18,23H,12-17,19H2,1-3H3
• InChIKey: NNYYUZLWEGVYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-benzyl-1-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0205486
• LogD (pH = 7.4): 3.0236094
• Log P: 3.0236487
• 摩尔折射率: 155.9838 cm^3
• 极化性: 53.687305 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -7.01
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7