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

• ChemBase编号: 420476
• 分子式: C19H27F2NO
• 平均质量: 323.4205864
• 单一同位素质量: 323.20607093
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)C1CCCCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCCCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H27F2NO/c20-16-8-7-15(18(21)11-16)12-19(14-23)9-4-10-22(13-19)17-5-2-1-3-6-17/h7-8,11,17,23H,1-6,9-10,12-14H2
• InChIKey: HWKMDFBFKIRHIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060297
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83394057
• LogD (pH = 7.4): 2.2497635
• Log P: 4.1657853
• 摩尔折射率: 88.9175 cm^3
• 极化性: 34.199883 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.62
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4