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

• ChemBase编号: 856256
• 分子式: C27H26ClN3O3
• 平均质量: 475.96664
• 单一同位素质量: 475.16626939
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)OC)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C27H26ClN3O3/c1-34-22-10-8-19(9-11-22)17-29-12-14-30(15-13-29)24-7-3-6-23-25(24)27(33)31(26(23)32)18-20-4-2-5-21(28)16-20/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: BPDHKHBZKCXXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-chlorobenzyl)-4-[4-(4-methoxybenzyl)-1-piperazinyl]-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): 2.883096
• LogD (pH = 7.4): 4.4719515
• Log P: 4.7675824
• 摩尔折射率: 135.1834 cm^3
• 极化性: 50.679153 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.39
• LOG S: -4.96
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5