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

• ChemBase编号: 510969
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1c[nH]nc1c1ccccc1)CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c26-20-21(27,10-5-11-25(20)14-16-6-4-7-16)15-22-12-18-13-23-24-19(18)17-8-2-1-3-9-17/h1-3,8-9,13,16,22,27H,4-7,10-12,14-15H2,(H,23,24)
• InChIKey: ZIKXWMRSKVNOPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6587876
• LogD (pH = 7.4): 0.97676027
• Log P: 2.2160027
• 摩尔折射率: 105.5441 cm^3
• 极化性: 42.08209 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: 2.76
• LOG S: -3.29
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7