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

• ChemBase编号: 739297
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1cscc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C20H32N2O2S/c1-21(14-18-9-13-25-15-18)16-20(24)10-5-11-22(19(20)23)12-8-17-6-3-2-4-7-17/h9,13,15,17,24H,2-8,10-12,14,16H2,1H3
• InChIKey: PYAKUELXIFZJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-{[methyl(3-thienylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3830509
• LogD (pH = 7.4): 2.125096
• Log P: 3.2979853
• 摩尔折射率: 103.373 cm^3
• 极化性: 40.337173 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: 3.89
• LOG S: -5.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7