7-fluoro-2-methyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 525316
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C20H24FN3OS/c1-14-12-18(17-3-2-15(21)13-19(17)22-14)20(25)24-6-4-16(5-7-24)23-8-10-26-11-9-23/h2-3,12-13,16H,4-11H2,1H3
• InChIKey: AHXIWQRRNXYSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8414271
• LogD (pH = 7.4): 0.89739203
• Log P: 2.09093
• 摩尔折射率: 104.4702 cm^3
• 极化性: 40.89482 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2