4-{2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 394495
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C19H24N2O3/c1-2-17-18(20-13-24-17)19(23)21-12-4-3-5-15(21)9-6-14-7-10-16(22)11-8-14/h7-8,10-11,13,15,22H,2-6,9,12H2,1H3
• InChIKey: HYCBECONTKBFNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3852918
• LogD (pH = 7.4): 3.381962
• Log P: 3.3853345
• 摩尔折射率: 92.7026 cm^3
• 极化性: 35.12362 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.82
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5