1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 735739
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCc2ccccc2)C)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C28H35N3O4/c1-28(2,35-4)19-31-26(33)22-13-8-14-23(24(22)27(31)34)30-16-9-12-21(18-30)25(32)29(3)17-15-20-10-6-5-7-11-20/h5-8,10-11,13-14,21H,9,12,15-19H2,1-4H3
• InChIKey: GITQIJKNZWDRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxoisoindol-4-yl]-N-methyl-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1-[2-(2-methoxy-2-methylpropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5578423
• LogD (pH = 7.4): 3.5578806
• Log P: 3.557881
• 摩尔折射率: 137.9517 cm^3
• 极化性: 51.819324 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.63
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7