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

• ChemBase编号: 391305
• 分子式: C16H23F2NO2
• 平均质量: 299.3561264
• 单一同位素质量: 299.16968542
• SMILES: N1(CC(CCc2cc(c(cc2)F)F)CCC1)C(CO)CO
• Canonical SMILES: OCC(N1CCCC(C1)CCc1ccc(c(c1)F)F)CO
• InChI: InChI=1S/C16H23F2NO2/c17-15-6-5-12(8-16(15)18)3-4-13-2-1-7-19(9-13)14(10-20)11-21/h5-6,8,13-14,20-21H,1-4,7,9-11H2
• InChIKey: FSOVEQOMSDOHHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.90923434
• LogD (pH = 7.4): 0.5589477
• Log P: 2.3934166
• 摩尔折射率: 78.5863 cm^3
• 极化性: 30.069263 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: 3.71
• LOG S: -3.54
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6