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

• ChemBase编号: 344120
• 分子式: C31H35N3O5S
• 平均质量: 561.6917
• 单一同位素质量: 561.22974224
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CCC1)C(c1sccc1)C
• Canonical SMILES: COc1cc(CCN(C(=O)C2CCCN(C2)c2cccc3c2C(=O)N(C3=O)C(c2cccs2)C)C)ccc1OC
• InChI: InChI=1S/C31H35N3O5S/c1-20(27-11-7-17-40-27)34-30(36)23-9-5-10-24(28(23)31(34)37)33-15-6-8-22(19-33)29(35)32(2)16-14-21-12-13-25(38-3)26(18-21)39-4/h5,7,9-13,17-18,20,22H,6,8,14-16,19H2,1-4H3
• InChIKey: WZYLIGOQPBOQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{1,3-dioxo-2-[1-(2-thienyl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.646254
• LogD (pH = 7.4): 4.6462913
• Log P: 4.6462917
• 摩尔折射率: 156.6989 cm^3
• 极化性: 58.90563 Å^3
• 极化表面积: 79.39 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: 5.52
• LOG S: -6.42
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7