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

• ChemBase编号: 433453
• 分子式: C27H25ClFN3O3
• 平均质量: 493.9571032
• 单一同位素质量: 493.15684758
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc(cc2)OC)F)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H25ClFN3O3/c1-35-21-10-7-19(23(29)15-21)17-30-11-13-31(14-12-30)24-4-2-3-22-25(24)27(34)32(26(22)33)16-18-5-8-20(28)9-6-18/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: COFQOPWFKDICMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-4-{4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-4-{4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(4-chlorobenzyl)-4-[4-(2-fluoro-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): 3.8016605
• LogD (pH = 7.4): 4.849726
• Log P: 4.910284
• 摩尔折射率: 135.3998 cm^3
• 极化性: 50.364902 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: 5.68
• LOG S: -5.24
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5