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

• ChemBase编号: 351646
• 分子式: C29H33FN4O3
• 平均质量: 504.5957232
• 单一同位素质量: 504.25366916
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(c3c(F)cccc3)CC2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H33FN4O3/c30-23-11-3-4-12-24(23)31-15-17-32(18-16-31)27(35)20-7-6-14-33(19-20)25-13-5-10-22-26(25)29(37)34(28(22)36)21-8-1-2-9-21/h3-5,10-13,20-21H,1-2,6-9,14-19H2
• InChIKey: FOVUQJJUIDLFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopentyl-4-{3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-cyclopentyl-4-(3-{[4-(2-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): 4.130175
• LogD (pH = 7.4): 4.1302137
• Log P: 4.130214
• 摩尔折射率: 141.6618 cm^3
• 极化性: 52.340694 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.34
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4