3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(3-methoxypiperidin-1-yl)propan-1-one

• ChemBase编号: 816581
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)N1CC(OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCCC(C1)OC
• InChI: InChI=1S/C20H27N3O4/c1-25-16-8-5-15(6-9-16)7-10-18-21-22-19(27-18)11-12-20(24)23-13-3-4-17(14-23)26-2/h5-6,8-9,17H,3-4,7,10-14H2,1-2H3
• InChIKey: JHDHIQPQBQJPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(3-methoxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(3-methoxypiperidin-1-yl)propan-1-one
• 别名: 3-methoxy-1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2059134
• LogD (pH = 7.4): 1.2059135
• Log P: 1.2059135
• 摩尔折射率: 102.4147 cm^3
• 极化性: 38.856056 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.04
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6