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

• ChemBase编号: 669345
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1c(noc1CN1CCN(CC2CC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C17H21ClN4O/c18-15-3-1-2-14(10-15)17-19-16(23-20-17)12-22-8-6-21(7-9-22)11-13-4-5-13/h1-3,10,13H,4-9,11-12H2
• InChIKey: CXXGQARBJGRWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(cyclopropylmethyl)piperazine
• 别名: 1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(cyclopropylmethyl)piperazine

理论计算性质

Provided by Chembridge

• Log P: 3.47
• LOG S: -1.81
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 102.7518 cm^3
• 极化性: 35.7487 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7164257
• LogD (pH = 7.4): 2.507691
• Log P: 3.392332