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

• ChemBase编号: 588556
• 分子式: C28H29F3N4O4
• 平均质量: 542.5494696
• 单一同位素质量: 542.21409009
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)C)CC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C28H29F3N4O4/c1-18(36)32-12-14-34(15-13-32)25(37)20-8-10-33(11-9-20)23-7-3-6-22-24(23)27(39)35(26(22)38)17-19-4-2-5-21(16-19)28(29,30)31/h2-7,16,20H,8-15,17H2,1H3
• InChIKey: FXUKTTVHHYITNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-acetylpiperazine-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-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{4-[(4-acetyl-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): 2.4148774
• LogD (pH = 7.4): 2.414997
• Log P: 2.4149985
• 摩尔折射率: 139.5452 cm^3
• 极化性: 50.915665 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.12
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4