3-[2-(4-methoxyphenyl)ethyl]-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 525919
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N2CC(CCc3ccc(cc3)OC)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O3/c1-3-5-20-19(14-22-26-20)21(24)23-13-4-6-17(15-23)8-7-16-9-11-18(25-2)12-10-16/h9-12,14,17H,3-8,13,15H2,1-2H3
• InChIKey: WLZOGHQCMCOBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-1-[(5-propyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8830445
• LogD (pH = 7.4): 3.883045
• Log P: 3.883045
• 摩尔折射率: 103.0203 cm^3
• 极化性: 38.796177 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.54
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7