4-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 566403
• 分子式: C28H25ClN4O3
• 平均质量: 500.9761
• 单一同位素质量: 500.16151836
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2(CC2)c2ccc(cc2)Cl)CC1)Cc1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C28H25ClN4O3/c29-21-6-4-20(5-7-21)28(10-11-28)27(36)32-16-14-31(15-17-32)23-3-1-2-22-24(23)26(35)33(25(22)34)18-19-8-12-30-13-9-19/h1-9,12-13H,10-11,14-18H2
• InChIKey: IZTQDTFWAAKMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-1-piperazinyl)-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5701716
• LogD (pH = 7.4): 3.678
• Log P: 3.6796167
• 摩尔折射率: 138.2171 cm^3
• 极化性: 51.762085 Å^3
• 极化表面积: 73.82 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: 2.9
• LOG S: -5.87
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5