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

• ChemBase编号: 570657
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN(CCc1c[nH]nc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCC1CCCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C20H34N4O2/c1-23(12-8-18-14-21-22-15-18)16-20(26)10-5-11-24(19(20)25)13-9-17-6-3-2-4-7-17/h14-15,17,26H,2-13,16H2,1H3,(H,21,22)
• InChIKey: JQFXPTXBHCLCTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99995
• LogD (pH = 7.4): 0.6620132
• Log P: 2.1103885
• 摩尔折射率: 104.7096 cm^3
• 极化性: 40.263634 Å^3
• 极化表面积: 72.46 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: 2.36
• LOG S: -3.86
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 8