1-(cyclobutylmethyl)-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 720934
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1nocc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nocc1)CC1CCC1
• InChI: InChI=1S/C15H23N3O3/c19-14-15(20,11-16-9-13-5-8-21-17-13)6-2-7-18(14)10-12-3-1-4-12/h5,8,12,16,20H,1-4,6-7,9-11H2
• InChIKey: BYPSTKVQSIZARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(3-isoxazolylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2434963
• LogD (pH = 7.4): 0.15958154
• Log P: 0.32476038
• 摩尔折射率: 78.0123 cm^3
• 极化性: 30.344038 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.1
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6