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

• ChemBase编号: 654538
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: n1c(noc1C)CN1CCN(Cc2c(OC(F)(F)F)cccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c1-12-20-15(21-25-12)11-23-8-6-22(7-9-23)10-13-4-2-3-5-14(13)24-16(17,18)19/h2-5H,6-11H2,1H3
• InChIKey: KZCHWNBZRWRDFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7284513
• LogD (pH = 7.4): 3.5067415
• Log P: 3.535397
• 摩尔折射率: 82.9012 cm^3
• 极化性: 32.03019 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.41
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6