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

• ChemBase编号: 394746
• 分子式: C27H21F4N3O3
• 平均质量: 511.4675528
• 单一同位素质量: 511.15190443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H21F4N3O3/c28-20-7-1-4-17(14-20)16-34-25(36)21-8-3-9-22(23(21)26(34)37)32-10-12-33(13-11-32)24(35)18-5-2-6-19(15-18)27(29,30)31/h1-9,14-15H,10-13,16H2
• InChIKey: NXQCJFNIYWKCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-{4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-{4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-fluorobenzyl)-4-{4-[3-(trifluoromethyl)benzoyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• Log P: 4.55
• LOG S: -7.63
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 130.4346 cm^3
• 极化性: 46.60617 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.698354
• LogD (pH = 7.4): 4.6983547
• Log P: 4.6983547