2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 573190
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: N1(CC(CCc2c(cc(cc2)F)F)CCC1)C(CO)CO
• Canonical SMILES: OCC(N1CCCC(C1)CCc1ccc(cc1F)F)CO
• InChI: InChI=1S/C16H23F2NO2/c17-14-6-5-13(16(18)8-14)4-3-12-2-1-7-19(9-12)15(10-20)11-21/h5-6,8,12,15,20-21H,1-4,7,9-11H2
• InChIKey: VNGHDMPCVLQFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-1,3-propanediol

理论计算性质

JChem

• Acid pKa: 14.738219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8684597
• LogD (pH = 7.4): 0.6584908
• Log P: 2.3934166
• 摩尔折射率: 78.5863 cm^3
• 极化性: 30.072693 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.65
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6