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

• ChemBase编号: 328955
• 分子式: C33H36N4O4
• 平均质量: 552.66334
• 单一同位素质量: 552.27365565
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(cc(cc3)C)C)CC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C33H36N4O4/c1-22-7-12-28(23(2)21-22)35-17-19-36(20-18-35)31(38)24-13-15-34(16-14-24)29-6-4-5-27-30(29)33(40)37(32(27)39)25-8-10-26(41-3)11-9-25/h4-12,21,24H,13-20H2,1-3H3
• InChIKey: PPGIRFGTBGHJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-(4-methoxyphenyl)isoindole-1,3-dione
• 别名: 4-(4-{[4-(2,4-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(4-methoxyphenyl)-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): 4.988891
• LogD (pH = 7.4): 5.003839
• Log P: 5.004033
• 摩尔折射率: 161.5094 cm^3
• 极化性: 60.17839 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -6.72
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4