4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-amine

• ChemBase编号: 256352
• 分子式: C15H22F3N3
• 平均质量: 301.3504896
• 单一同位素质量: 301.17658238
• SMILES: C(c1cc(N2CCN(CC2)CCCCN)ccc1)(F)(F)F
• Canonical SMILES: NCCCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H22F3N3/c16-15(17,18)13-4-3-5-14(12-13)21-10-8-20(9-11-21)7-2-1-6-19/h3-5,12H,1-2,6-11,19H2
• InChIKey: VOPRQONKUAZUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-amine
• IUPAC传统名: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-amine
• 别名: 4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-1-amine

登记号

• MDL号: MFCD10686864
• PubChem SID: 164312262
• PubChem CID: 11162411

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3210588
• LogD (pH = 7.4): -1.1509807
• Log P: 2.5865963
• 摩尔折射率: 79.9702 cm^3
• 极化性: 29.506815 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.409

产品相关信息

• 纯度: 95%