N-[1-(2-chlorophenyl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 426072
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-12(15-4-2-3-5-16(15)19)20-18(24)17-10-14(25-21-17)11-22-8-6-13(23)7-9-22/h2-5,10,12-13,23H,6-9,11H2,1H3,(H,20,24)
• InChIKey: IUHBWCDTOFKCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.261214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33825862
• LogD (pH = 7.4): 1.6103989
• Log P: 1.7225082
• 摩尔折射率: 97.0838 cm^3
• 极化性: 36.808933 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5