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

• ChemBase编号: 245419
• 分子式: C15H22ClF3N2O
• 平均质量: 338.7961896
• 单一同位素质量: 338.13727567
• SMILES: C(c1cc(N2CCN(CC2)CCCCO)ccc1)(F)(F)F.Cl
• Canonical SMILES: OCCCCN1CCN(CC1)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C15H21F3N2O.ClH/c16-15(17,18)13-4-3-5-14(12-13)20-9-7-19(8-10-20)6-1-2-11-21;/h3-5,12,21H,1-2,6-11H2;1H
• InChIKey: YWBVHBNFYLEKNX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD23144060
• PubChem SID: 164301329
• PubChem CID: 71757707

理论计算性质

• Acid pKa: 15.972566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15439801
• LogD (pH = 7.4): 1.9251348
• Log P: 2.693478
• 摩尔折射率: 78.3127 cm^3
• 极化性: 28.65588 Å^3
• 极化表面积: 26.71 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): 2.941

产品相关信息

• 纯度: 95%