{4-[4-(3-fluorophenyl)benzoyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 323958
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)c2ccc(c3cc(F)ccc3)cc2)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O2/c1-21-9-10-22(12-18(21)13-23)19(24)15-7-5-14(6-8-15)16-3-2-4-17(20)11-16/h2-8,11,18,23H,9-10,12-13H2,1H3
• InChIKey: FSNWFYUJBMXYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-(3-fluorophenyl)benzoyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[4-(3-fluorophenyl)benzoyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(3'-fluorobiphenyl-4-yl)carbonyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0446146
• LogD (pH = 7.4): 2.1973677
• Log P: 2.2779503
• 摩尔折射率: 92.295 cm^3
• 极化性: 36.21824 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: 2.0
• LOG S: -3.3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3