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

• ChemBase编号: 554528
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: C(=O)(N1CC(CCc2cc(c(cc2)F)F)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2NO2/c1-14-17(5-2-6-20(14)25)21(26)24-11-3-4-16(13-24)8-7-15-9-10-18(22)19(23)12-15/h2,5-6,9-10,12,16,25H,3-4,7-8,11,13H2,1H3
• InChIKey: GJZHRBKWKWVKGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277406
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0047064
• LogD (pH = 7.4): 4.9990916
• Log P: 5.0047784
• 摩尔折射率: 98.2953 cm^3
• 极化性: 36.552914 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