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

• ChemBase编号: 791744
• 分子式: C20H21F2NO2
• 平均质量: 345.3830464
• 单一同位素质量: 345.15403536
• SMILES: C(=O)(N1CC(CCc2c(cc(cc2)F)F)CCC1)c1c(O)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccccc1O
• InChI: InChI=1S/C20H21F2NO2/c21-16-10-9-15(18(22)12-16)8-7-14-4-3-11-23(13-14)20(25)17-5-1-2-6-19(17)24/h1-2,5-6,9-10,12,14,24H,3-4,7-8,11,13H2
• InChIKey: LSJFOZDRURZTCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.175974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1404486
• LogD (pH = 7.4): 5.0746207
• Log P: 5.141357
• 摩尔折射率: 93.2541 cm^3
• 极化性: 34.798405 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: 4.05
• LOG S: -4.6
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4