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

• ChemBase编号: 524481
• 分子式: C35H37N5O3
• 平均质量: 575.69998
• 单一同位素质量: 575.28964007
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCc2ccccc2)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: O=C(N(Cc1ccccc1)CCc1ccccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C35H37N5O3/c1-25-29(23-37(2)36-25)24-40-34(42)30-14-9-15-31(32(30)35(40)43)38-20-17-28(18-21-38)33(41)39(22-27-12-7-4-8-13-27)19-16-26-10-5-3-6-11-26/h3-15,23,28H,16-22,24H2,1-2H3
• InChIKey: PPQWVDDRTQEGKE-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-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-(2-phenylethyl)piperidine-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-(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): 4.7591524
• LogD (pH = 7.4): 4.7599635
• Log P: 4.759974
• 摩尔折射率: 180.7253 cm^3
• 极化性: 63.269196 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -7.83
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 9