1-(cyclopropylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 599097
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(oc(nn1)CCC)N1CCN(CC2CC2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C13H22N4O/c1-2-3-12-14-15-13(18-12)17-8-6-16(7-9-17)10-11-4-5-11/h11H,2-10H2,1H3
• InChIKey: BBMVXFVSVLANNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46886882
• LogD (pH = 7.4): 1.2142448
• Log P: 1.6428455
• 摩尔折射率: 72.5462 cm^3
• 极化性: 26.833958 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.02
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5