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

• ChemBase编号: 650936
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: CC(N(CC1(O)CCCN(C1=O)CCC1CCCCC1)C)C
• InChI: InChI=1S/C18H34N2O2/c1-15(2)19(3)14-18(22)11-7-12-20(17(18)21)13-10-16-8-5-4-6-9-16/h15-16,22H,4-14H2,1-3H3
• InChIKey: IMNGUMGEPRNSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(propan-2-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[isopropyl(methyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[isopropyl(methyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.451153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8133852
• LogD (pH = 7.4): 0.4874594
• Log P: 2.5664532
• 摩尔折射率: 90.822 cm^3
• 极化性: 35.77776 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5