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

• ChemBase编号: 346147
• 分子式: C32H31F3N4O3
• 平均质量: 576.6087496
• 单一同位素质量: 576.23482553
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(CC2)c2ccccc2)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H31F3N4O3/c33-32(34,35)24-9-4-7-22(19-24)20-39-30(41)26-12-5-13-27(28(26)31(39)42)38-14-6-8-23(21-38)29(40)37-17-15-36(16-18-37)25-10-2-1-3-11-25/h1-5,7,9-13,19,23H,6,8,14-18,20-21H2
• InChIKey: RTILRSWVHHJSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{3-[(4-phenyl-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): 5.2314467
• LogD (pH = 7.4): 5.2350855
• Log P: 5.2351317
• 摩尔折射率: 155.6185 cm^3
• 极化性: 56.62398 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: 5.72
• LOG S: -7.77
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5