(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol

• ChemBase编号: 465009
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O/c22-19-6-3-4-16(12-19)14-24-8-10-25(11-9-24)21-18(15-26)13-17-5-1-2-7-20(17)23-21/h1-7,12-13,26H,8-11,14-15H2
• InChIKey: XLMZMLSRFLSBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• IUPAC传统名: (2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}quinolin-3-yl)methanol
• 别名: {2-[4-(3-fluorobenzyl)-1-piperazinyl]-3-quinolinyl}methanol

理论计算性质

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.0
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 102.4164 cm^3
• 极化性: 39.786407 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.649444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1304734
• LogD (pH = 7.4): 3.5973954
• Log P: 3.7803466