4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 397316
• 分子式: C31H40N4O4
• 平均质量: 532.6737
• 单一同位素质量: 532.30495578
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(c(ccc3)C)C)CC2)CCC1)CC(OC)(C)C
• Canonical SMILES: COC(CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1cccc(c1C)C)(C)C
• InChI: InChI=1S/C31H40N4O4/c1-21-9-6-12-25(22(21)2)32-15-17-33(18-16-32)28(36)23-10-8-14-34(19-23)26-13-7-11-24-27(26)30(38)35(29(24)37)20-31(3,4)39-5/h6-7,9,11-13,23H,8,10,14-20H2,1-5H3
• InChIKey: DFDDUCVTAXVZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(2-methoxy-2-methylpropyl)isoindole-1,3-dione
• 别名: 4-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(2-methoxy-2-methylpropyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.301439
• LogD (pH = 7.4): 4.309723
• Log P: 4.309829
• 摩尔折射率: 155.2151 cm^3
• 极化性: 57.60652 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -6.36
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5