1-(5-chloropyridin-2-yl)-4-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 365591
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C15H18ClN5O/c16-12-4-5-13(17-10-12)20-6-8-21(9-7-20)15-19-18-14(22-15)11-2-1-3-11/h4-5,10-11H,1-3,6-9H2
• InChIKey: DCOYEUPJNGPDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7812672
• LogD (pH = 7.4): 2.8130567
• Log P: 2.8134787
• 摩尔折射率: 86.8364 cm^3
• 极化性: 31.546799 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.42
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3