4-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 734403
• 分子式: C28H35N3O5
• 平均质量: 493.5946
• 单一同位素质量: 493.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc(cc2)OC)OC)CC1)CC1(O)CCCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1(O)CCCCC1
• InChI: InChI=1S/C28H35N3O5/c1-35-21-10-9-20(24(17-21)36-2)18-29-13-15-30(16-14-29)23-8-6-7-22-25(23)27(33)31(26(22)32)19-28(34)11-4-3-5-12-28/h6-10,17,34H,3-5,11-16,18-19H2,1-2H3
• InChIKey: BQMWKZZJHXMDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-hydroxycyclohexyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,4-dimethoxybenzyl)-1-piperazinyl]-2-[(1-hydroxycyclohexyl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.373137
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8831623
• LogD (pH = 7.4): 3.1905322
• Log P: 3.3143303
• 摩尔折射率: 139.4253 cm^3
• 极化性: 52.69595 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.46
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5