1-(2-cyclohexylethyl)-3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 852071
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1nc(no1)CC)C)O
• Canonical SMILES: CCc1noc(n1)CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C20H34N4O3/c1-3-17-21-18(27-22-17)14-23(2)15-20(26)11-7-12-24(19(20)25)13-10-16-8-5-4-6-9-16/h16,26H,3-15H2,1-2H3
• InChIKey: ZJAFVGCXQHAFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-({[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-{[[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1087626
• LogD (pH = 7.4): 2.3043578
• Log P: 2.394858
• 摩尔折射率: 105.4616 cm^3
• 极化性: 40.426952 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.31
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8