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

• ChemBase编号: 489190
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(=O)C(O)(CNCc2ccc(cc2)CO)CCCN1CCC1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c25-16-20-9-7-19(8-10-20)15-23-17-22(27)12-4-13-24(21(22)26)14-11-18-5-2-1-3-6-18/h7-10,18,23,25,27H,1-6,11-17H2
• InChIKey: PAMWDDHHIMIGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[({[4-(hydroxymethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-[({[4-(hydroxymethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-({[4-(hydroxymethyl)benzyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451133
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.54101473
• LogD (pH = 7.4): 1.0713384
• Log P: 2.3671455
• 摩尔折射率: 107.7884 cm^3
• 极化性: 42.29981 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8