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

• ChemBase编号: 639065
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H27N5O/c1-16-19(26-12-6-4-8-20(26)23-16)15-21(27)25-11-5-3-7-18(25)9-13-24-14-10-22-17(24)2/h4,6,8,10,12,14,18H,3,5,7,9,11,13,15H2,1-2H3
• InChIKey: JCVYGWORQURWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 2-{2-methylimidazo[1,2-a]pyridin-3-yl}-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-methyl-3-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)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): -0.64422137
• LogD (pH = 7.4): 0.818425
• Log P: 1.0891631
• 摩尔折射率: 106.3874 cm^3
• 极化性: 40.27426 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.52
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5