4-(4-methoxyphenoxy)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidine

• ChemBase编号: 577981
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1oc(cc1C)CCN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)CCc1onc(c1)C
• InChI: InChI=1S/C18H24N2O3/c1-14-13-18(23-19-14)9-12-20-10-7-17(8-11-20)22-16-5-3-15(21-2)4-6-16/h3-6,13,17H,7-12H2,1-2H3
• InChIKey: WMQWHKNMQVFHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidine
• IUPAC传统名: 4-(4-methoxyphenoxy)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidine
• 别名: 4-(4-methoxyphenoxy)-1-[2-(3-methyl-5-isoxazolyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7529367
• LogD (pH = 7.4): 1.0212181
• Log P: 1.885059
• 摩尔折射率: 89.8245 cm^3
• 极化性: 34.471825 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.77
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5