4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine

• ChemBase编号: 778159
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c12c(noc1CCN(C2)C1CCNCC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)C1CCNCC1
• InChI: InChI=1S/C17H19F2N3O/c18-14-2-1-11(9-15(14)19)17-13-10-22(8-5-16(13)23-21-17)12-3-6-20-7-4-12/h1-2,9,12,20H,3-8,10H2
• InChIKey: WNXAFHXIVZOOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]piperidine
• 别名: 3-(3,4-difluorophenyl)-5-piperidin-4-yl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.652515
• LogD (pH = 7.4): -0.84124154
• Log P: 1.9726139
• 摩尔折射率: 84.6936 cm^3
• 极化性: 32.82932 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.89
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2