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

• ChemBase编号: 601721
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(c2cc(OC)ccc2)CCCC1)Cc1onc(c1)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1onc(c1)C
• InChI: InChI=1S/C17H22N2O2/c1-13-10-16(21-18-13)12-19-9-4-3-8-17(19)14-6-5-7-15(11-14)20-2/h5-7,10-11,17H,3-4,8-9,12H2,1-2H3
• InChIKey: XWQKKFBMQIPLMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49859312
• LogD (pH = 7.4): 2.2365866
• Log P: 2.8074944
• 摩尔折射率: 83.3997 cm^3
• 极化性: 32.022736 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.35
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4