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

• ChemBase编号: 342499
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(CCc1ccccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H36N2O2/c1-24(17-13-20-9-4-2-5-10-20)19-23(27)15-8-16-25(22(23)26)18-14-21-11-6-3-7-12-21/h2,4-5,9-10,21,27H,3,6-8,11-19H2,1H3
• InChIKey: LNZRCDRZXOBNQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57295114
• LogD (pH = 7.4): 2.1336792
• Log P: 3.8062046
• 摩尔折射率: 111.0222 cm^3
• 极化性: 43.463882 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8