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

• ChemBase编号: 782465
• 分子式: C19H20F2N2O2
• 平均质量: 346.3711064
• 单一同位素质量: 346.14928433
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O2/c20-17-6-5-14(12-18(17)21)3-4-15-2-1-9-22(13-15)19(24)16-7-10-23(25)11-8-16/h5-8,10-12,15H,1-4,9,13H2
• InChIKey: RYSFYJPGWMMILA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.38
• LOG S: -5.66
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.3170888
• LogD (pH = 7.4): 2.317093
• Log P: 2.3170931
• 摩尔折射率: 92.4286 cm^3
• 极化性: 33.798527 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
• 质子受体: 2
• 质子供体: 0