6-fluoro-4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline

• ChemBase编号: 508251
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(nc2c(c(c1)C)cc(cc2)F)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C21H28FN3O/c1-15-13-21(23-20-4-3-18(22)14-19(15)20)25-7-5-17(6-8-25)16(2)24-9-11-26-12-10-24/h3-4,13-14,16-17H,5-12H2,1-2H3
• InChIKey: ZGOMMFMSUKFDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline
• IUPAC传统名: 6-fluoro-4-methyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}quinoline
• 别名: 6-fluoro-4-methyl-2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0672376
• LogD (pH = 7.4): 3.1657608
• Log P: 4.175007
• 摩尔折射率: 103.7414 cm^3
• 极化性: 40.50737 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.72
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3