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

• ChemBase编号: 390540
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1CCC)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O3/c1-3-4-16-19-17(25-20-16)13-21-9-11-22(12-10-21)18(23)14-5-7-15(24-2)8-6-14/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: PFMXHPNGRXMPHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.057308
• LogD (pH = 7.4): 2.1459212
• Log P: 2.1471765
• 摩尔折射率: 95.8511 cm^3
• 极化性: 35.858494 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: 1.95
• LOG S: -1.58
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3