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

• ChemBase编号: 484423
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)CCc2cc(no2)O)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C19H24N2O4/c22-16-8-5-14(6-9-16)4-7-15-3-1-2-12-21(15)19(24)11-10-17-13-18(23)20-25-17/h5-6,8-9,13,15,22H,1-4,7,10-12H2,(H,20,23)
• InChIKey: XRVLUGZCOIEJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 5-(3-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-oxopropyl)isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.969381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0544581
• LogD (pH = 7.4): 1.8406067
• Log P: 3.1797745
• 摩尔折射率: 95.1118 cm^3
• 极化性: 36.03107 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -2.74
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6