2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 764909
• 分子式: C27H24ClN3O5
• 平均质量: 505.94956
• 单一同位素质量: 505.14044856
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)Cl)O)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C27H24ClN3O5/c28-19-5-6-22(32)18(13-19)15-29-8-10-30(11-9-29)21-3-1-2-20-25(21)27(34)31(26(20)33)14-17-4-7-23-24(12-17)36-16-35-23/h1-7,12-13,32H,8-11,14-16H2
• InChIKey: XDQKXDWACLYQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4-[(5-chloro-2-hydroxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(5-chloro-2-hydroxybenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 8.322498
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3433397
• LogD (pH = 7.4): 3.8317695
• Log P: 3.8777986
• 摩尔折射率: 136.468 cm^3
• 极化性: 51.269623 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.77
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5