3-methyl-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3-phenylpiperidine

• ChemBase编号: 830615
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1oncc1S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H20N2O3S/c1-13-15(11-17-21-13)22(19,20)18-10-6-9-16(2,12-18)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10,12H2,1-2H3
• InChIKey: GCYXIINRYHMVSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3-phenylpiperidine
• IUPAC传统名: 3-methyl-1-(5-methyl-1,2-oxazol-4-ylsulfonyl)-3-phenylpiperidine
• 别名: 3-methyl-1-[(5-methylisoxazol-4-yl)sulfonyl]-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3178792
• LogD (pH = 7.4): 2.3178792
• Log P: 2.3178792
• 摩尔折射率: 85.7077 cm^3
• 极化性: 33.293785 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2