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

• ChemBase编号: 352331
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)Cc1c(n(nc1)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C28H31N5O3/c1-19-22(15-29-31(19)3)18-33-27(35)23-12-7-13-24(25(23)28(33)36)32-14-8-11-21(17-32)26(34)30(2)16-20-9-5-4-6-10-20/h4-7,9-10,12-13,15,21H,8,11,14,16-18H2,1-3H3
• InChIKey: UPLMWMBQXQKJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9706628
• LogD (pH = 7.4): 2.9709346
• Log P: 2.9709382
• 摩尔折射率: 151.7619 cm^3
• 极化性: 51.844696 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.79
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 6