5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 326505
• 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)C)O)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2NO2/c1-14-4-8-17(12-20(14)25)21(26)24-10-2-3-16(13-24)6-5-15-7-9-18(22)19(23)11-15/h4,7-9,11-12,16,25H,2-3,5-6,10,13H2,1H3
• InChIKey: WTKMIAPZPBVPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 5-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 5-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.197827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0046916
• LogD (pH = 7.4): 4.997957
• Log P: 5.0047784
• 摩尔折射率: 98.2953 cm^3
• 极化性: 36.552006 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: 4.03
• LOG S: -4.68
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4