1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 661208
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: N1(C(=O)CCc2cc(no2)O)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H19FN2O3/c18-13-5-3-4-12(10-13)15-6-1-2-9-20(15)17(22)8-7-14-11-16(21)19-23-14/h3-5,10-11,15H,1-2,6-9H2,(H,19,21)
• InChIKey: MKTSNZNWXZIWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[2-(3-fluorophenyl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7675383
• LogD (pH = 7.4): 1.5570165
• Log P: 2.8928118
• 摩尔折射率: 83.9913 cm^3
• 极化性: 31.444675 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.71
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4