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

• ChemBase编号: 648963
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCc1onc(c1)O
• InChI: InChI=1S/C18H22N2O3/c1-13-5-2-3-7-16(13)14-6-4-10-20(12-14)18(22)9-8-15-11-17(21)19-23-15/h2-3,5,7,11,14H,4,6,8-10,12H2,1H3,(H,19,21)
• InChIKey: VYAXUJWTXWEGSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.02

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8527944
• LogD (pH = 7.4): 1.6422726
• Log P: 2.9780679
• 摩尔折射率: 89.0999 cm^3
• 极化性: 33.492123 Å^3
• 极化表面积: 66.57 Å^2