6-fluoro-4-methyl-2-{4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]piperidin-1-yl}quinazoline

• ChemBase编号: 390817
• 分子式: C24H29FN6O
• 平均质量: 436.5250632
• 单一同位素质量: 436.2386878
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(N2CC(C(=O)c3n(ccn3)C)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C24H29FN6O/c1-16-20-14-18(25)5-6-21(20)28-24(27-16)30-11-7-19(8-12-30)31-10-3-4-17(15-31)22(32)23-26-9-13-29(23)2/h5-6,9,13-14,17,19H,3-4,7-8,10-12,15H2,1-2H3
• InChIKey: KUOXDPGLMTYCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methyl-2-{4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-fluoro-4-methyl-2-{4-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]piperidin-1-yl}quinazoline
• 别名: [1'-(6-fluoro-4-methyl-2-quinazolinyl)-1,4'-bipiperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.795104
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27462894
• LogD (pH = 7.4): 2.0568473
• Log P: 2.9787788
• 摩尔折射率: 122.8078 cm^3
• 极化性: 47.15891 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -5.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4