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

• ChemBase编号: 380557
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: n1(ncc(c1)CNCC1(C(=O)N(CCC2CCCCC2)CCC1)O)C(C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnn(c1)C(C)C)CCC1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-17(2)25-15-19(14-23-25)13-22-16-21(27)10-6-11-24(20(21)26)12-9-18-7-4-3-5-8-18/h14-15,17-18,22,27H,3-13,16H2,1-2H3
• InChIKey: YEWIQFWPVWTNKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25130323
• LogD (pH = 7.4): 1.4780492
• Log P: 2.3357384
• 摩尔折射率: 119.0433 cm^3
• 极化性: 42.09767 Å^3
• 极化表面积: 70.39 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: 2.58
• LOG S: -4.15
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8