{3-[(2,4-difluorophenyl)methyl]-1-(6-methylquinoline-4-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 657707
• 分子式: C24H24F2N2O2
• 平均质量: 410.4563664
• 单一同位素质量: 410.18058446
• SMILES: C(=O)(N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccnc2c1cc(C)cc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H24F2N2O2/c1-16-3-6-22-20(11-16)19(7-9-27-22)23(30)28-10-2-8-24(14-28,15-29)13-17-4-5-18(25)12-21(17)26/h3-7,9,11-12,29H,2,8,10,13-15H2,1H3
• InChIKey: DMFGYMBFGUFBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(6-methylquinoline-4-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(6-methylquinoline-4-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(6-methyl-4-quinolinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1175027
• LogD (pH = 7.4): 4.1186447
• Log P: 4.1186595
• 摩尔折射率: 111.8075 cm^3
• 极化性: 43.224358 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.43
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4