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

• ChemBase编号: 591422
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(oc(nn1)CCC)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C16H21ClN4O/c1-3-4-15-18-19-16(22-15)21-9-7-20(8-10-21)14-11-13(17)6-5-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3
• InChIKey: DUBCCXYUKOSWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-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): 3.8708224
• LogD (pH = 7.4): 3.8708541
• Log P: 3.8708546
• 摩尔折射率: 90.9487 cm^3
• 极化性: 33.045166 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.1
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4