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

• ChemBase编号: 629307
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(CC=C)C)O
• Canonical SMILES: C=CCN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C18H32N2O2/c1-3-12-19(2)15-18(22)11-7-13-20(17(18)21)14-10-16-8-5-4-6-9-16/h3,16,22H,1,4-15H2,2H3
• InChIKey: MYXHHITUPHVKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(prop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 3-{[allyl(methyl)amino]methyl}-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4321919
• LogD (pH = 7.4): 1.2981318
• Log P: 2.52432
• 摩尔折射率: 90.8173 cm^3
• 极化性: 35.537243 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7