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

• ChemBase编号: 750279
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H24FN3O3/c1-14-12-18(17-3-2-16(22)13-19(17)23-14)21(27)24-6-4-15(5-7-24)20(26)25-8-10-28-11-9-25/h2-3,12-13,15H,4-11H2,1H3
• InChIKey: CGOVYZYWBMTGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1968335
• LogD (pH = 7.4): 1.1979702
• Log P: 1.1979847
• 摩尔折射率: 102.731 cm^3
• 极化性: 40.074818 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2