4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 666774
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)N(CCN(C1C)Cc1oc(nn1)C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H22N4O3/c1-12-18(23)22(14-5-7-15(24-2)8-6-14)10-9-21(12)11-16-19-20-17(25-16)13-3-4-13/h5-8,12-13H,3-4,9-11H2,1-2H3
• InChIKey: ZMRYKIJOIMJGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.562727
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8576578
• LogD (pH = 7.4): 0.88763314
• Log P: 0.88802904
• 摩尔折射率: 93.1591 cm^3
• 极化性: 35.33896 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.97
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5