3-(4-methylphenoxymethyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 842693
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)cc(no1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H26N2O3/c1-14(2)18-11-19(25-21-18)20(23)22-10-4-5-16(12-22)13-24-17-8-6-15(3)7-9-17/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3
• InChIKey: FRURQIMFXOULEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenoxymethyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5984664
• LogD (pH = 7.4): 3.598467
• Log P: 3.598467
• 摩尔折射率: 97.7868 cm^3
• 极化性: 36.958782 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5