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

• ChemBase编号: 845546
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1OCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCCO1
• InChI: InChI=1S/C17H24N2O3/c1-14-5-2-6-15(11-14)12-18-8-3-7-17(21,16(18)20)13-19-9-4-10-22-19/h2,5-6,11,21H,3-4,7-10,12-13H2,1H3
• InChIKey: JNJXRLZKRWGJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.360722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0514352
• LogD (pH = 7.4): 1.0515599
• Log P: 1.0515662
• 摩尔折射率: 84.734 cm^3
• 极化性: 33.09794 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.99
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4