2-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 430713
• 分子式: C21H21ClFN3O
• 平均质量: 385.8623432
• 单一同位素质量: 385.13571821
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3cc(Cl)ccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClFN3O/c22-16-3-1-2-15(10-16)13-25-6-8-26(9-7-25)14-18-12-21(27)19-11-17(23)4-5-20(19)24-18/h1-5,10-12H,6-9,13-14H2,(H,24,27)
• InChIKey: MILDPTIRCXKJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-{[4-(3-chlorobenzyl)piperazin-1-yl]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.954481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.601118
• LogD (pH = 7.4): 3.9955602
• Log P: 4.1685433
• 摩尔折射率: 105.6646 cm^3
• 极化性: 42.01661 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.87
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4