7-fluoro-2-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 652841
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C20H21FN4OS/c1-13-9-18(17-4-3-15(21)10-19(17)22-13)20(26)25-7-5-24(6-8-25)11-16-12-27-14(2)23-16/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: YHLUJSQTAUNJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}quinoline
• 别名: 7-fluoro-2-methyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9068078
• LogD (pH = 7.4): 2.1340702
• Log P: 2.137887
• 摩尔折射率: 103.4486 cm^3
• 极化性: 40.33216 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3