1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 589030
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1c[nH]nc1c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-20(2,3)15-25-11-7-10-21(27,19(25)26)14-22-12-17-13-23-24-18(17)16-8-5-4-6-9-16/h4-6,8-9,13,22,27H,7,10-12,14-15H2,1-3H3,(H,23,24)
• InChIKey: IAQZHTRDJBHRNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447954
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2616295
• LogD (pH = 7.4): 1.3739184
• Log P: 2.6131608
• 摩尔折射率: 107.1434 cm^3
• 极化性: 42.815647 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 3.25
• LOG S: -2.9
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7