1-(2-cyclohexylethyl)-3-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 775071
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C1(=O)C(O)(CNCc2onc(c2)CC)CCCN1CCC1CCCCC1
• Canonical SMILES: CCc1noc(c1)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C20H33N3O3/c1-2-17-13-18(26-22-17)14-21-15-20(25)10-6-11-23(19(20)24)12-9-16-7-4-3-5-8-16/h13,16,21,25H,2-12,14-15H2,1H3
• InChIKey: JGHAUEIISUSZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-({[(3-ethylisoxazol-5-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5318928
• LogD (pH = 7.4): 2.029237
• Log P: 2.250948
• 摩尔折射率: 101.5104 cm^3
• 极化性: 39.443306 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8