1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 598486
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCC(=C)C
• Canonical SMILES: CC(=C)CNCC1(O)CCCN(C1=O)CC1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-14(2)11-18-13-17(21)9-6-10-19(16(17)20)12-15-7-4-3-5-8-15/h15,18,21H,1,3-13H2,2H3
• InChIKey: XOLLRBMFCOFHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[(2-methyl-2-propen-1-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9507641
• LogD (pH = 7.4): 0.6081166
• Log P: 2.0180185
• 摩尔折射率: 85.1266 cm^3
• 极化性: 33.69475 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.15
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6