4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 841274
• 分子式: C30H25F3N4O2
• 平均质量: 530.5403096
• 单一同位素质量: 530.19296072
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3ncccc3ccc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C30H25F3N4O2/c31-30(32,33)23-9-1-5-20(17-23)18-37-28(38)24-10-3-11-25(26(24)29(37)39)36-15-13-35(14-16-36)19-22-7-2-6-21-8-4-12-34-27(21)22/h1-12,17H,13-16,18-19H2
• InChIKey: HTYJKXHPKCJPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(quinolin-8-ylmethyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(8-quinolinylmethyl)-1-piperazinyl]-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): 2.9932458
• LogD (pH = 7.4): 4.742273
• Log P: 5.356712
• 摩尔折射率: 143.8104 cm^3
• 极化性: 53.836216 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 5.53
• LOG S: -6.51
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5