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

• ChemBase编号: 734952
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(Cc1ccc(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1)CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C23H36N2O3/c1-24(17-20-9-11-21(28-2)12-10-20)18-23(27)14-6-15-25(22(23)26)16-13-19-7-4-3-5-8-19/h9-12,19,27H,3-8,13-18H2,1-2H3
• InChIKey: QEGTZSYOPGKKRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3209425
• LogD (pH = 7.4): 2.020324
• Log P: 3.359872
• 摩尔折射率: 112.7304 cm^3
• 极化性: 44.20458 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.13
• LOG S: -5.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8