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

• ChemBase编号: 327071
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N1C(C)CCCC1
• Canonical SMILES: COc1cccc(c1)CCc1nnc(o1)CCC(=O)N1CCCCC1C
• InChI: InChI=1S/C20H27N3O3/c1-15-6-3-4-13-23(15)20(24)12-11-19-22-21-18(26-19)10-9-16-7-5-8-17(14-16)25-2/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3
• InChIKey: VEMZPCXVZUAIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0542655
• LogD (pH = 7.4): 2.0542657
• Log P: 2.0542657
• 摩尔折射率: 100.7208 cm^3
• 极化性: 38.1412 Å^3
• 极化表面积: 68.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -4.28
• 极化表面积: 68.46 Å^2