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

• ChemBase编号: 609208
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C20H26N2O3/c1-3-18-21-14(2)19(25-18)20(24)22-13-5-4-6-16(22)10-7-15-8-11-17(23)12-9-15/h8-9,11-12,16,23H,3-7,10,13H2,1-2H3
• InChIKey: XHIXLGWQDCSNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperidin-2-yl}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): 3.152329
• LogD (pH = 7.4): 3.149
• Log P: 3.1523724
• 摩尔折射率: 96.9375 cm^3
• 极化性: 36.885937 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: 2.74
• LOG S: -3.46
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5