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

• ChemBase编号: 606502
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: C(=O)(N1CC(CCc2c(cc(cc2)F)F)CCC1)c1c[n+]([O-])ccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C19H20F2N2O2/c20-17-8-7-15(18(21)11-17)6-5-14-3-1-9-22(12-14)19(24)16-4-2-10-23(25)13-16/h2,4,7-8,10-11,13-14H,1,3,5-6,9,12H2
• InChIKey: SWDZWJRJLWWSNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3170903
• LogD (pH = 7.4): 2.317093
• Log P: 2.3170931
• 摩尔折射率: 92.4286 cm^3
• 极化性: 33.80261 Å^3
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -5.24
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 4