1-(3-benzoylpiperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 703021
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CCc1onc(c1)O
• InChI: InChI=1S/C18H20N2O4/c21-16-11-15(24-19-16)8-9-17(22)20-10-4-7-14(12-20)18(23)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,19,21)
• InChIKey: KKCPTXYZEJZULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzoylpiperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-(3-benzoylpiperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: {1-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9734873
• LogD (pH = 7.4): 0.76296544
• Log P: 2.0987606
• 摩尔折射率: 89.3951 cm^3
• 极化性: 33.649933 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.18
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 5