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

• ChemBase编号: 626838
• 分子式: C31H37N5O5
• 平均质量: 559.65598
• 单一同位素质量: 559.27946931
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2cn(nc2C)C)C)ccc1OC
• InChI: InChI=1S/C31H37N5O5/c1-20-23(18-34(3)32-20)19-36-30(38)24-7-6-8-25(28(24)31(36)39)35-15-12-22(13-16-35)29(37)33(2)14-11-21-9-10-26(40-4)27(17-21)41-5/h6-10,17-18,22H,11-16,19H2,1-5H3
• InChIKey: CUOSFBYLCVOTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7193367
• LogD (pH = 7.4): 2.7201478
• Log P: 2.7201583
• 摩尔折射率: 169.0391 cm^3
• 极化性: 58.74629 Å^3
• 极化表面积: 97.21 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: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.98
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 7