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

• ChemBase编号: 658342
• 分子式: C31H30ClFN4O3
• 平均质量: 561.0463032
• 单一同位素质量: 560.19904674
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3ccc(cc3)F)CC2)CCC1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C31H30ClFN4O3/c32-26-8-2-1-5-21(26)20-37-30(39)25-7-3-9-27(28(25)31(37)40)36-14-4-6-22(19-36)29(38)35-17-15-34(16-18-35)24-12-10-23(33)11-13-24/h1-3,5,7-13,22H,4,6,14-20H2
• InChIKey: GUOPBCZVVWPHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-{3-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-(3-{[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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1030507
• LogD (pH = 7.4): 5.1040177
• Log P: 5.10403
• 摩尔折射率: 154.666 cm^3
• 极化性: 57.170498 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.86
• LOG S: -8.72
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5