1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-hydroxyethan-1-one

• ChemBase编号: 412738
• 分子式: C15H20FNO2
• 平均质量: 265.3232032
• 单一同位素质量: 265.14780711
• SMILES: N1(C(=O)CO)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO2/c16-14-7-5-12(6-8-14)3-4-13-2-1-9-17(10-13)15(19)11-18/h5-8,13,18H,1-4,9-11H2
• InChIKey: UJCLTYSIOIHHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632769
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.980798
• LogD (pH = 7.4): 1.9807976
• Log P: 1.980798
• 摩尔折射率: 72.0885 cm^3
• 极化性: 27.59866 Å^3
• 极化表面积: 40.54 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: 2.46
• LOG S: -3.24
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4