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

• ChemBase编号: 336907
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O2/c20-18-5-1-3-15(13-18)6-7-16-4-2-10-21(14-16)19(23)17-8-11-22(24)12-9-17/h1,3,5,8-9,11-13,16H,2,4,6-7,10,14H2
• InChIKey: ZAAXEAKZPHLIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 4-({3-[2-(3-fluorophenyl)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): 2.1743867
• LogD (pH = 7.4): 2.174391
• Log P: 2.174391
• 摩尔折射率: 92.2122 cm^3
• 极化性: 34.075485 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: 2.31
• LOG S: -5.33
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 4