1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 680169
• 分子式: C13H22N2O3S
• 平均质量: 286.39038
• 单一同位素质量: 286.13511357
• SMILES: c1(c(onc1C)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)CS(=O)(=O)C)C
• InChI: InChI=1S/C13H22N2O3S/c1-10-13(11(2)18-14-10)8-15-6-4-5-12(7-15)9-19(3,16)17/h12H,4-9H2,1-3H3
• InChIKey: QTUYMEXZUFEEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4309096
• LogD (pH = 7.4): -0.2800362
• Log P: -0.19986892
• 摩尔折射率: 76.4161 cm^3
• 极化性: 29.574865 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -0.22
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4