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

• ChemBase编号: 523942
• 分子式: C30H30F3N3O4
• 平均质量: 553.5721096
• 单一同位素质量: 553.21884112
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(Cc2cc(c(cc2)O)OC)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cc(ccc1O)CC(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C30H30F3N3O4/c1-19(15-20-9-10-25(37)26(17-20)40-2)34-11-13-35(14-12-34)24-8-4-7-23-27(24)29(39)36(28(23)38)18-21-5-3-6-22(16-21)30(31,32)33/h3-10,16-17,19,37H,11-15,18H2,1-2H3
• InChIKey: KACGIUXKKMUSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{4-[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-1-piperazinyl}-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 10.222867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1328194
• LogD (pH = 7.4): 4.870273
• Log P: 5.443057
• 摩尔折射率: 147.507 cm^3
• 极化性: 54.060345 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.46
• LOG S: -6.28
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6