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

• ChemBase编号: 393145
• 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(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN4O/c1-2-4-15-18-19-16(22-15)21-9-7-20(8-10-21)12-13-5-3-6-14(17)11-13/h3,5-6,11H,2,4,7-10,12H2,1H3
• InChIKey: LFDDEDPBJAAYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-(5-propyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(3-chlorobenzyl)-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): 2.2318838
• LogD (pH = 7.4): 3.148528
• Log P: 3.1907861
• 摩尔折射率: 90.0216 cm^3
• 极化性: 33.496033 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: 2.41
• LOG S: -2.59
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5