4-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 696523
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: c1(onc(c1)C)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1onc(c1)C
• InChI: InChI=1S/C16H17FN2O/c1-12-10-16(20-18-12)11-19-8-6-14(7-9-19)13-2-4-15(17)5-3-13/h2-6,10H,7-9,11H2,1H3
• InChIKey: WORSMSKHKGHJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-[(3-methylisoxazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5836845
• LogD (pH = 7.4): 2.2444255
• Log P: 2.6335118
• 摩尔折射率: 78.2097 cm^3
• 极化性: 28.993143 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.95
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3