5-(piperidine-1-carbonyl)-2-[3-(trifluoromethoxy)phenyl]pyridine

• ChemBase编号: 617499
• 分子式: C18H17F3N2O2
• 平均质量: 350.3349896
• 单一同位素质量: 350.12421245
• SMILES: C(=O)(c1cnc(c2cc(OC(F)(F)F)ccc2)cc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc(c1)OC(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)25-15-6-4-5-13(11-15)16-8-7-14(12-22-16)17(24)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2
• InChIKey: UMYOBGAWZYDMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidine-1-carbonyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
• IUPAC传统名: 5-(piperidine-1-carbonyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
• 别名: 5-(piperidin-1-ylcarbonyl)-2-[3-(trifluoromethoxy)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.36706
• LogD (pH = 7.4): 4.368106
• Log P: 4.3681192
• 摩尔折射率: 82.7494 cm^3
• 极化性: 33.3919 Å^3
• 极化表面积: 42.43 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: 2.87
• LOG S: -4.21
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4