1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine

• ChemBase编号: 765158
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(oc(nn1)CCC)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C15H27N5O/c1-2-5-14-16-17-15(21-14)20-12-10-19(11-13-20)9-8-18-6-3-4-7-18/h2-13H2,1H3
• InChIKey: BFSQHOWGTWDVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• 别名: 1-(5-propyl-1,3,4-oxadiazol-2-yl)-4-(2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1191237
• LogD (pH = 7.4): -0.8454907
• Log P: 1.2867103
• 摩尔折射率: 86.1643 cm^3
• 极化性: 32.037792 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.29
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 6