4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 836088
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H23F2NO2/c1-14-12-16(8-10-20(14)25)21(26)24-11-3-4-15(13-24)7-9-17-18(22)5-2-6-19(17)23/h2,5-6,8,10,12,15,25H,3-4,7,9,11,13H2,1H3
• InChIKey: QETFJXYRXPKBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 4-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.828848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0045757
• LogD (pH = 7.4): 4.988992
• Log P: 5.0047784
• 摩尔折射率: 98.2953 cm^3
• 极化性: 36.556725 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.78
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4