3-(3-hydroxy-1,2-oxazol-5-yl)-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 399184
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C20H26N2O4/c1-25-17-8-6-15(7-9-17)4-5-16-3-2-12-22(14-16)20(24)11-10-18-13-19(23)21-26-18/h6-9,13,16H,2-5,10-12,14H2,1H3,(H,21,23)
• InChIKey: RCAZJZBXQZMSFR-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-(4-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

理论计算性质

Provided by Chembridge

• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.65

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.070839
• LogD (pH = 7.4): 1.8603172
• Log P: 3.1961126
• 摩尔折射率: 99.7239 cm^3
• 极化性: 37.86289 Å^3
• 极化表面积: 75.8 Å^2