1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 498631
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C16H28N4O2/c1-12-8-13(19-18-12)9-17-10-16(22)6-5-7-20(14(16)21)11-15(2,3)4/h8,17,22H,5-7,9-11H2,1-4H3,(H,18,19)
• InChIKey: WBAOZAOTQWWJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methyl-2H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(3-methyl-1H-pyrazol-5-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.448007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5739324
• LogD (pH = 7.4): 0.12561637
• Log P: 0.63145643
• 摩尔折射率: 86.8482 cm^3
• 极化性: 33.626827 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.56
• LOG S: -2.56
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6