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

• ChemBase编号: 705212
• 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)cccc2N1CCN(Cc2c(OCC)cccc2)CC1)CC1(O)CCCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1(O)CCCCC1
• InChI: InChI=1S/C28H35N3O4/c1-2-35-24-12-5-4-9-21(24)19-29-15-17-30(18-16-29)23-11-8-10-22-25(23)27(33)31(26(22)32)20-28(34)13-6-3-7-14-28/h4-5,8-12,34H,2-3,6-7,13-20H2,1H3
• InChIKey: HVYBMNJNUKATBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-hydroxycyclohexyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2-ethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1399133
• LogD (pH = 7.4): 3.621565
• Log P: 3.8288095
• 摩尔折射率: 137.7107 cm^3
• 极化性: 52.007618 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.15
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5