ethyl 3-[(2,4-difluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 333592
• 分子式: C25H24F2N2O3
• 平均质量: 438.4664664
• 单一同位素质量: 438.17549908
• SMILES: C1(CN(C(=O)c2ncc3c(c2)cccc3)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ncc2c(c1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C25H24F2N2O3/c1-2-32-24(31)25(14-18-8-9-20(26)13-21(18)27)10-5-11-29(16-25)23(30)22-12-17-6-3-4-7-19(17)15-28-22/h3-4,6-9,12-13,15H,2,5,10-11,14,16H2,1H3
• InChIKey: CBRSMAQGKDYFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(3-isoquinolinylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.580384
• LogD (pH = 7.4): 4.580404
• Log P: 4.580404
• 摩尔折射率: 116.2265 cm^3
• 极化性: 45.30256 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.96
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4