3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 469765
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)C(O)(CNCc2oncc2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1ccno1
• InChI: InChI=1S/C19H25N3O3/c23-18-19(24,15-20-14-17-9-11-21-25-17)10-5-13-22(18)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,9,11,20,24H,4-5,8,10,12-15H2
• InChIKey: HOBCNNMPXVLINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(isoxazol-5-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3247747
• LogD (pH = 7.4): 1.1734772
• Log P: 1.3958466
• 摩尔折射率: 95.8376 cm^3
• 极化性: 36.94948 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8