1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-hydroxypropan-1-one

• ChemBase编号: 846391
• 分子式: C16H21F2NO2
• 平均质量: 297.3402464
• 单一同位素质量: 297.15403536
• SMILES: N1(C(=O)CCO)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C16H21F2NO2/c17-14-4-1-5-15(18)13(14)7-6-12-3-2-9-19(11-12)16(21)8-10-20/h1,4-5,12,20H,2-3,6-11H2
• InChIKey: ODBBAAYOKVBNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3605125
• LogD (pH = 7.4): 2.3605127
• Log P: 2.3605127
• 摩尔折射率: 77.0043 cm^3
• 极化性: 29.164267 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.68
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5