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

• ChemBase编号: 523215
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(=O)C(O)(CNCc2c(OC)cccc2)CCCN1CCC1CCCCC1
• Canonical SMILES: COc1ccccc1CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-27-20-11-6-5-10-19(20)16-23-17-22(26)13-7-14-24(21(22)25)15-12-18-8-3-2-4-9-18/h5-6,10-11,18,23,26H,2-4,7-9,12-17H2,1H3
• InChIKey: VLSZJETWVMDGBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39484844
• LogD (pH = 7.4): 2.1246953
• Log P: 2.976824
• 摩尔折射率: 107.4357 cm^3
• 极化性: 42.362545 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.67
• LOG S: -5.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8