4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 603801
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n1c(c(cc2c1ccc(c2)C)CN1CCN(C(=O)N)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2ccc(cc2cc1CN1CCN(CC1)C(=O)N)C
• InChI: InChI=1S/C22H23FN4O/c1-15-2-7-20-17(12-15)13-18(14-26-8-10-27(11-9-26)22(24)28)21(25-20)16-3-5-19(23)6-4-16/h2-7,12-13H,8-11,14H2,1H3,(H2,24,28)
• InChIKey: LZVMXUZIIFRTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-{[2-(4-fluorophenyl)-6-methylquinolin-3-yl]methyl}piperazine-1-carboxamide
• 别名: 4-{[2-(4-fluorophenyl)-6-methyl-3-quinolinyl]methyl}-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.890038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.68976
• LogD (pH = 7.4): 3.241824
• Log P: 3.5019646
• 摩尔折射率: 107.5418 cm^3
• 极化性: 43.51148 Å^3
• 极化表面积: 62.46 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: 1.99
• LOG S: -3.66
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3