1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 651973
• 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(CCc2ccccc2)C)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: O=C(N(CCc1ccccc1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C29H33N5O3/c1-20-23(18-32(3)30-20)19-34-28(36)24-10-7-11-25(26(24)29(34)37)33-16-13-22(14-17-33)27(35)31(2)15-12-21-8-5-4-6-9-21/h4-11,18,22H,12-17,19H2,1-3H3
• InChIKey: VOKXBGFHVQVMTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0346792
• LogD (pH = 7.4): 3.0354905
• Log P: 3.0355008
• 摩尔折射率: 156.1127 cm^3
• 极化性: 53.684303 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: 3.2
• LOG S: -6.3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7