2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]piperidin-1-yl}-6-fluoro-4-methylquinazoline

• ChemBase编号: 424984
• 分子式: C26H29FN6
• 平均质量: 444.5470632
• 单一同位素质量: 444.24377318
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(N2CC(c3nc4c([nH]3)cccc4)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29FN6/c1-17-21-15-19(27)8-9-22(21)31-26(28-17)32-13-10-20(11-14-32)33-12-4-5-18(16-33)25-29-23-6-2-3-7-24(23)30-25/h2-3,6-9,15,18,20H,4-5,10-14,16H2,1H3,(H,29,30)
• InChIKey: SJVDIFANBWCDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• 别名: 3-(1H-benzimidazol-2-yl)-1'-(6-fluoro-4-methyl-2-quinazolinyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 12.282242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8401332
• LogD (pH = 7.4): 2.5490057
• Log P: 4.347703
• 摩尔折射率: 128.4275 cm^3
• 极化性: 50.933365 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 4.56
• LOG S: -7.26
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3