1-(cyclohexylmethyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 779430
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1OCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCO1)CC1CCCCC1
• InChI: InChI=1S/C16H28N2O3/c19-15-16(20,13-18-10-5-11-21-18)8-4-9-17(15)12-14-6-2-1-3-7-14/h14,20H,1-13H2
• InChIKey: ZLPMSWHXGNMJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-(2-isoxazolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.362183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9278296
• LogD (pH = 7.4): 0.9279488
• Log P: 0.92795503
• 摩尔折射率: 80.8252 cm^3
• 极化性: 32.07293 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: 2.58
• LOG S: -1.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4