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

• ChemBase编号: 713591
• 分子式: C19H21F2N3O2
• 平均质量: 361.3857464
• 单一同位素质量: 361.16018337
• SMILES: c12c(noc2CCN(C1)C(=O)CN1CCCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CN1CCCCC1
• InChI: InChI=1S/C19H21F2N3O2/c20-15-5-4-13(10-16(15)21)19-14-11-24(9-6-17(14)26-22-19)18(25)12-23-7-2-1-3-8-23/h4-5,10H,1-3,6-9,11-12H2
• InChIKey: LOLGRWJVDBFUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(piperidin-1-yl)ethanone
• 别名: 3-(3,4-difluorophenyl)-5-(1-piperidinylacetyl)-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: 0
• LogD (pH = 5.5): 0.15176587
• LogD (pH = 7.4): 1.8461623
• Log P: 2.2976146
• 摩尔折射率: 94.3794 cm^3
• 极化性: 36.30344 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3