4-(4-chlorophenyl)-1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 470738
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-2-14-15(19-11-23-14)16(21)20-9-7-17(22,8-10-20)12-3-5-13(18)6-4-12/h3-6,11,22H,2,7-10H2,1H3
• InChIKey: DXGCLQBBOQDQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• 极化性: 33.366043 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.963121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8914098
• LogD (pH = 7.4): 1.8914096
• Log P: 1.8914098
• 摩尔折射率: 87.9722 cm^3

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.72