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

• ChemBase编号: 543971
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C21H24FNO2/c22-19-11-9-16(10-12-19)7-8-17-4-3-13-23(15-17)21(25)14-18-5-1-2-6-20(18)24/h1-2,5-6,9-12,17,24H,3-4,7-8,13-15H2
• InChIKey: KZWULASKNKJNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethanone
• 别名: 2-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3287497
• LogD (pH = 7.4): 4.3232455
• Log P: 4.3288207
• 摩尔折射率: 97.0891 cm^3
• 极化性: 37.1508 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: 4.23
• LOG S: -4.72
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5