3-(1-ethyl-1H-imidazol-2-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 578859
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H23N5O/c1-3-22-11-8-20-18(22)15-7-5-10-24(12-15)19(25)16-13-23-9-4-6-14(2)17(23)21-16/h4,6,8-9,11,13,15H,3,5,7,10,12H2,1-2H3
• InChIKey: RQOXZIZHUHMWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-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): 1.2906667
• LogD (pH = 7.4): 1.9383487
• Log P: 1.9675019
• 摩尔折射率: 98.1604 cm^3
• 极化性: 36.38296 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.65
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3