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

• ChemBase编号: 430101
• 分子式: C33H35FN4O5
• 平均质量: 586.6532032
• 单一同位素质量: 586.25914846
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)F)CC2)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C33H35FN4O5/c1-42-26-11-6-23(29(20-26)43-2)21-38-32(40)27-4-3-5-28(30(27)33(38)41)36-14-12-22(13-15-36)31(39)37-18-16-35(17-19-37)25-9-7-24(34)8-10-25/h3-11,20,22H,12-19,21H2,1-2H3
• InChIKey: VWFJJOOAUHPOBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.0276737
• LogD (pH = 7.4): 4.0287223
• Log P: 4.0287356
• 摩尔折射率: 162.9416 cm^3
• 极化性: 60.34132 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -6.24
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5