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

• ChemBase编号: 629849
• 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(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)Cc1ccccc1O
• InChI: InChI=1S/C21H23F2NO2/c22-18-10-9-15(12-19(18)23)7-8-16-4-3-11-24(14-16)21(26)13-17-5-1-2-6-20(17)25/h1-2,5-6,9-10,12,16,25H,3-4,7-8,11,13-14H2
• InChIKey: QTVPHRDUZKOWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(2-hydroxyphenyl)ethanone
• 别名: 2-(2-{3-[2-(3,4-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: 36.83504 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: 4.19
• LOG S: -4.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5