{3-[(2,4-difluorophenyl)methyl]-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 466600
• 分子式: C24H26F2N2O2
• 平均质量: 412.4722464
• 单一同位素质量: 412.19623452
• SMILES: n1c2c(OC)cccc2ccc1CN1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)c(OC)ccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H26F2N2O2/c1-30-22-5-2-4-17-7-9-20(27-23(17)22)14-28-11-3-10-24(15-28,16-29)13-18-6-8-19(25)12-21(18)26/h2,4-9,12,29H,3,10-11,13-16H2,1H3
• InChIKey: JLNCOBCGDIMRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[(8-methoxyquinolin-2-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2,4-difluorobenzyl)-1-[(8-methoxy-2-quinolinyl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4144387
• LogD (pH = 7.4): 3.9366212
• Log P: 4.172443
• 摩尔折射率: 112.3782 cm^3
• 极化性: 44.42779 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 4.11
• LOG S: -3.86
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5