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

• ChemBase编号: 546429
• 分子式: C32H33FN4O4
• 平均质量: 556.6272232
• 单一同位素质量: 556.24858378
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(F)cccc3)CC2)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C32H33FN4O4/c1-41-24-13-11-22(12-14-24)20-37-31(39)25-7-4-10-28(29(25)32(37)40)36-15-5-6-23(21-36)30(38)35-18-16-34(17-19-35)27-9-3-2-8-26(27)33/h2-4,7-14,23H,5-6,15-21H2,1H3
• InChIKey: QMDKVLOICKRRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(4-methoxybenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.342275
• LogD (pH = 7.4): 4.342314
• Log P: 4.3423142
• 摩尔折射率: 156.3244 cm^3
• 极化性: 57.80587 Å^3
• 极化表面积: 73.4 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: 4.62
• LOG S: -6.31
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5