3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 759096
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1OCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCCO1
• InChI: InChI=1S/C17H24N2O4/c1-22-15-6-2-5-14(11-15)12-18-8-3-7-17(21,16(18)20)13-19-9-4-10-23-19/h2,5-6,11,21H,3-4,7-10,12-13H2,1H3
• InChIKey: PIPLVBVWOFQPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• 别名: 3-hydroxy-3-(2-isoxazolidinylmethyl)-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.360722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38034594
• LogD (pH = 7.4): 0.3804673
• Log P: 0.38047364
• 摩尔折射率: 86.156 cm^3
• 极化性: 33.86638 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.33
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4