2-(5-methyl-1,2-oxazol-3-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 506479
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: c1(noc(c1)C)C1N(Cc2sc(cc2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc(s1)C
• InChI: InChI=1S/C15H20N2OS/c1-11-9-14(16-18-11)15-5-3-4-8-17(15)10-13-7-6-12(2)19-13/h6-7,9,15H,3-5,8,10H2,1-2H3
• InChIKey: OFYRFJAKFXEVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 2-(5-methylisoxazol-3-yl)-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7723823
• LogD (pH = 7.4): 3.462743
• Log P: 3.9057589
• 摩尔折射率: 79.1163 cm^3
• 极化性: 29.923784 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.47
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3