7-fluoro-2-methyl-4-(3-phenylpiperazine-1-carbonyl)quinoline

• ChemBase编号: 660629
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCNC(C1)c1ccccc1)C
• InChI: InChI=1S/C21H20FN3O/c1-14-11-18(17-8-7-16(22)12-19(17)24-14)21(26)25-10-9-23-20(13-25)15-5-3-2-4-6-15/h2-8,11-12,20,23H,9-10,13H2,1H3
• InChIKey: PMJWTPZGPRURMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-(3-phenylpiperazine-1-carbonyl)quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-(3-phenylpiperazine-1-carbonyl)quinoline
• 别名: 7-fluoro-2-methyl-4-[(3-phenyl-1-piperazinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.24387
• LogD (pH = 7.4): 2.734896
• Log P: 2.9512768
• 摩尔折射率: 98.6972 cm^3
• 极化性: 38.950073 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.63
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2