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

• ChemBase编号: 499205
• 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)CC)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C)Cc1ccccc1
• InChI: InChI=1S/C29H33N5O3/c1-4-32(17-21-9-6-5-7-10-21)27(35)22-13-15-33(16-14-22)25-12-8-11-24-26(25)29(37)34(28(24)36)19-23-18-31(3)30-20(23)2/h5-12,18,22H,4,13-17,19H2,1-3H3
• InChIKey: SZRQBDMKPMIWRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1028259
• LogD (pH = 7.4): 3.1036372
• Log P: 3.1036475
• 摩尔折射率: 156.1063 cm^3
• 极化性: 53.682262 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: 3.4
• LOG S: -6.15
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6