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

• ChemBase编号: 368003
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1c(onc1CCC)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-2-4-15-21-16(25-22-15)12-23-7-9-24(10-8-23)14-6-3-5-13(11-14)17(18,19)20/h3,5-6,11H,2,4,7-10,12H2,1H3
• InChIKey: HJVNEIHTUBIZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.584975
• LogD (pH = 7.4): 4.1596017
• Log P: 4.1751423
• 摩尔折射率: 90.9184 cm^3
• 极化性: 32.729614 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.9
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3