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

• ChemBase编号: 476759
• 分子式: C28H26F3N3O3
• 平均质量: 509.5195496
• 单一同位素质量: 509.19262637
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(OC)ccc2)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C28H26F3N3O3/c1-37-22-5-2-4-20(16-22)17-32-12-14-33(15-13-32)24-7-3-6-23-25(24)27(36)34(26(23)35)18-19-8-10-21(11-9-19)28(29,30)31/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: PKRSAHABXPHTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-methoxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(3-methoxybenzyl)-1-piperazinyl]-2-[4-(trifluoromethyl)benzyl]-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): 3.171102
• LogD (pH = 7.4): 4.752968
• Log P: 5.041386
• 摩尔折射率: 136.3523 cm^3
• 极化性: 49.8216 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.56
• LOG S: -5.73
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5