1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 698430
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(onc1CC1CC1)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-6-4-15(5-7-16)19(24)23-10-8-22(9-11-23)13-18-20-17(21-26-18)12-14-2-3-14/h4-7,14H,2-3,8-13H2,1H3
• InChIKey: GXBLGMQIPVHCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• 别名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8949207
• LogD (pH = 7.4): 1.9834195
• Log P: 1.9846729
• 摩尔折射率: 98.5975 cm^3
• 极化性: 36.974148 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.83
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5