2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 506340
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC2CCCCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C25H28ClN3O2/c26-19-8-4-9-20(16-19)29-24(30)21-10-5-11-22(23(21)25(29)31)28-14-12-27(13-15-28)17-18-6-2-1-3-7-18/h4-5,8-11,16,18H,1-3,6-7,12-15,17H2
• InChIKey: LHRCYOAYOZPRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-chlorophenyl)-4-[4-(cyclohexylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2515757
• LogD (pH = 7.4): 3.968181
• Log P: 5.248549
• 摩尔折射率: 125.0176 cm^3
• 极化性: 47.421 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.56
• LOG S: -5.26
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4