1-(4-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 318630
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)C)CCN(Cc2cc(c3ccc(cc3)F)ccc2O)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-14(23)22-10-8-21(9-11-22)13-17-12-16(4-7-19(17)24)15-2-5-18(20)6-3-15/h2-7,12,24H,8-11,13H2,1H3
• InChIKey: COCMXCCWDGWCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethanone
• 别名: 3-[(4-acetyl-1-piperazinyl)methyl]-4'-fluoro-4-biphenylol

理论计算性质

JChem

• Acid pKa: 8.735008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33761516
• LogD (pH = 7.4): 1.9848577
• Log P: 2.1909204
• 摩尔折射率: 92.2555 cm^3
• 极化性: 36.413246 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3