2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 662601
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12n(c(CC(=O)N3CC(c4n(ccn4)C(C)C)CCC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H27N5O/c1-15(2)25-11-8-22-21(25)17-7-5-9-24(14-17)19(27)12-18-13-23-20-16(3)6-4-10-26(18)20/h4,6,8,10-11,13,15,17H,5,7,9,12,14H2,1-3H3
• InChIKey: OBNDNMWLEYBIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-8-methylimidazo[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): 0.4490381
• LogD (pH = 7.4): 1.819686
• Log P: 1.8983932
• 摩尔折射率: 106.8801 cm^3
• 极化性: 40.26813 Å^3
• 极化表面积: 55.43 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: 2.1
• LOG S: -3.66
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4