1-(2-cyclohexylethyl)-3-hydroxy-3-({[2-(1H-pyrazol-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 527788
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(=O)C(O)(CNCCc2c[nH]nc2)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1c[nH]nc1)CCC1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c24-18-19(25,15-20-10-7-17-13-21-22-14-17)9-4-11-23(18)12-8-16-5-2-1-3-6-16/h13-14,16,20,25H,1-12,15H2,(H,21,22)
• InChIKey: IYUTXPCCILCBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453784
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.314106
• LogD (pH = 7.4): 0.15222928
• Log P: 1.7273406
• 摩尔折射率: 99.4149 cm^3
• 极化性: 38.42388 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8