1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 355881
• 分子式: C20H36N2O3
• 平均质量: 352.51144
• 单一同位素质量: 352.27259302
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(C1CCOCC1)C)O
• Canonical SMILES: CN(C1CCOCC1)CC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C20H36N2O3/c1-21(18-9-14-25-15-10-18)16-20(24)11-5-12-22(19(20)23)13-8-17-6-3-2-4-7-17/h17-18,24H,2-16H2,1H3
• InChIKey: MRJSSLRTALMUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(oxan-4-yl)amino]methyl}piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.456764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6708963
• LogD (pH = 7.4): -0.538453
• Log P: 1.7542562
• 摩尔折射率: 100.1301 cm^3
• 极化性: 39.42733 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.1
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6