3,5-difluoro-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 613341
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: n1c(noc1C1CCN(C(=O)c2ncc(cc2F)F)CC1)c1ccccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H16F2N4O2/c20-14-10-15(21)16(22-11-14)19(26)25-8-6-13(7-9-25)18-23-17(24-27-18)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2
• InChIKey: QEZKGLIKXHNYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2711585
• LogD (pH = 7.4): 3.2711585
• Log P: 3.2711585
• 摩尔折射率: 105.0978 cm^3
• 极化性: 35.163265 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3