2-(3-chlorophenyl)-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 651260
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCC2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H26ClN3O3/c26-18-8-4-9-19(15-18)29-24(31)20-10-5-11-21(22(20)25(29)32)28-14-6-7-17(16-28)23(30)27-12-2-1-3-13-27/h4-5,8-11,15,17H,1-3,6-7,12-14,16H2
• InChIKey: IINXDJFBQFPNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3-chlorophenyl)-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3-chlorophenyl)-4-[3-(1-piperidinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0069227
• LogD (pH = 7.4): 4.0069394
• Log P: 4.00694
• 摩尔折射率: 125.208 cm^3
• 极化性: 47.123665 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.25
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3