3-{imidazo[1,2-a]pyridin-2-yl}-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 863162
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCc2nc3n(c2)cccc3)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-15-6-2-5-11-23(15)17-13-22(14-17)19(24)9-8-16-12-21-10-4-3-7-18(21)20-16/h3-4,7,10,12,15,17H,2,5-6,8-9,11,13-14H2,1H3
• InChIKey: UECIVTPSIJEQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• 别名: 2-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-3-oxopropyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7353008
• LogD (pH = 7.4): 0.7464913
• Log P: 1.5300196
• 摩尔折射率: 95.3179 cm^3
• 极化性: 36.660004 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.63
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4