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

• ChemBase编号: 621060
• 分子式: C22H22F2N2O
• 平均质量: 368.4196864
• 单一同位素质量: 368.17001977
• SMILES: n1c(N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)ccc2c1cccc2
• Canonical SMILES: OCC1(CCCN(C1)c1ccc2c(n1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H22F2N2O/c23-18-8-6-17(19(24)12-18)13-22(15-27)10-3-11-26(14-22)21-9-7-16-4-1-2-5-20(16)25-21/h1-2,4-9,12,27H,3,10-11,13-15H2
• InChIKey: BNIHXLLFTFKFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(quinolin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(quinolin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-quinolin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5619164
• LogD (pH = 7.4): 4.9997377
• Log P: 5.009747
• 摩尔折射率: 102.6366 cm^3
• 极化性: 39.672367 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.6
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4