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

• ChemBase编号: 420368
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: N1(C(=O)Cc2c(O)cccc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)Cc1ccccc1O
• InChI: InChI=1S/C21H23F2NO2/c22-18-10-9-16(19(23)13-18)8-7-15-4-3-11-24(14-15)21(26)12-17-5-1-2-6-20(17)25/h1-2,5-6,9-10,13,15,25H,3-4,7-8,11-12,14H2
• InChIKey: HPIBRAOPRSGTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethanone
• 别名: 2-(2-{3-[2-(2,4-difluorophenyl)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): 4.4714518
• LogD (pH = 7.4): 4.4659476
• Log P: 4.4715223
• 摩尔折射率: 97.3055 cm^3
• 极化性: 36.83852 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: 4.32
• LOG S: -4.93
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5