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

• ChemBase编号: 681104
• 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)OC)CCCN1CCC1CCCCC1
• Canonical SMILES: COc1ccc(cc1)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-27-20-10-8-19(9-11-20)16-23-17-22(26)13-5-14-24(21(22)25)15-12-18-6-3-2-4-7-18/h8-11,18,23,26H,2-7,12-17H2,1H3
• InChIKey: LEIWJJYVSIOERX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08969723
• LogD (pH = 7.4): 1.7170655
• Log P: 2.976824
• 摩尔折射率: 107.4357 cm^3
• 极化性: 42.362305 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