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

• ChemBase编号: 742422
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(=O)C(O)(CNCc2oncc2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccno1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c22-17-18(23,14-19-13-16-7-10-20-24-16)9-4-11-21(17)12-8-15-5-2-1-3-6-15/h1-3,5-7,10,19,23H,4,8-9,11-14H2
• InChIKey: OKXVUIRJBBRFLO-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-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(isoxazol-5-ylmethyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7693433
• LogD (pH = 7.4): 0.7289085
• Log P: 0.951278
• 摩尔折射率: 91.2366 cm^3
• 极化性: 35.111034 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.18
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7