4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 317333
• 分子式: C32H30F4N4O3
• 平均质量: 594.5992128
• 单一同位素质量: 594.22540372
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(F)cccc3)CC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H30F4N4O3/c33-25-8-1-2-9-26(25)38-15-17-39(18-16-38)29(41)22-11-13-37(14-12-22)27-10-4-7-24-28(27)31(43)40(30(24)42)20-21-5-3-6-23(19-21)32(34,35)36/h1-10,19,22H,11-18,20H2
• InChIKey: ZRAQBDVMLYUGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-(4-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-[3-(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): 5.221805
• LogD (pH = 7.4): 5.221925
• Log P: 5.221926
• 摩尔折射率: 155.9889 cm^3
• 极化性: 56.37916 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -8.38
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5