1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methylthiophen-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 426626
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCCc1c(ccs1)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1sccc1C)CC1CCCCC1
• InChI: InChI=1S/C20H32N2O2S/c1-16-9-13-25-18(16)8-11-21-15-20(24)10-5-12-22(19(20)23)14-17-6-3-2-4-7-17/h9,13,17,21,24H,2-8,10-12,14-15H2,1H3
• InChIKey: ISLZRCRRYMAJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methylthiophen-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methylthiophen-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-({[2-(3-methyl-2-thienyl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.455517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.379073
• LogD (pH = 7.4): 1.721926
• Log P: 3.4828444
• 摩尔折射率: 103.091 cm^3
• 极化性: 40.177647 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7