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

• ChemBase编号: 732299
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: N1(C(=O)COc2c(O)cccc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)COc1ccccc1O
• InChI: InChI=1S/C21H23F2NO3/c22-17-6-3-7-18(23)16(17)11-10-15-5-4-12-24(13-15)21(26)14-27-20-9-2-1-8-19(20)25/h1-3,6-9,15,25H,4-5,10-14H2
• InChIKey: ZSHQVNBWCYBDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenoxy)ethanone
• 别名: 2-(2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethoxy)phenol

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.15407
• LogD (pH = 7.4): 4.1528025
• Log P: 4.154086
• 摩尔折射率: 98.5457 cm^3
• 极化性: 37.55431 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.74
• LOG S: -5.13
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6