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

• ChemBase编号: 366150
• 分子式: C27H26FN3O4
• 平均质量: 475.5114432
• 单一同位素质量: 475.19073455
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)O)CC1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C27H26FN3O4/c1-35-24-9-8-19(15-23(24)32)16-29-10-12-30(13-11-29)22-7-3-6-21-25(22)27(34)31(26(21)33)17-18-4-2-5-20(28)14-18/h2-9,14-15,32H,10-13,16-17H2,1H3
• InChIKey: ZGFMCHPFFOJFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-[4-(3-hydroxy-4-methoxybenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.09
• LOG S: -4.88
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.6595922
• LogD (pH = 7.4): 3.8984094
• Log P: 4.002674
• 摩尔折射率: 132.5759 cm^3
• 极化性: 49.100433 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.852359
• 质子受体: 6
• 质子供体: 1