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

• ChemBase编号: 633188
• 分子式: C13H17F2NO
• 平均质量: 241.2769864
• 单一同位素质量: 241.12782061
• SMILES: c1(c(CC2(CNCCC2)CO)ccc(c1)F)F
• Canonical SMILES: OCC1(CCCNC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C13H17F2NO/c14-11-3-2-10(12(15)6-11)7-13(9-17)4-1-5-16-8-13/h2-3,6,16-17H,1,4-5,7-9H2
• InChIKey: KCJYBWXZEKSFRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0607605
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1939588
• LogD (pH = 7.4): -0.123505354
• Log P: 1.9834667
• 摩尔折射率: 62.6086 cm^3
• 极化性: 23.920109 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -1.64
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3