4-(7-fluoro-2-methylquinoline-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 615826
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-10-15(14-5-4-13(19)11-16(14)20-12)17(24)22-6-8-23(9-7-22)18(25)21(2)3/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: WWROKZXYFGKZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-fluoro-2-methylquinoline-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-(7-fluoro-2-methylquinoline-4-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88964677
• LogD (pH = 7.4): 0.89077115
• Log P: 0.8907855
• 摩尔折射率: 92.4504 cm^3
• 极化性: 35.72011 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1