4-{[2-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 686086
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H22N6O/c29-22(19-15-25-20-3-1-2-11-28(19)20)26-12-6-18(7-13-26)21-24-10-14-27(21)16-17-4-8-23-9-5-17/h1-5,8-11,14-15,18H,6-7,12-13,16H2
• InChIKey: KUNSQXAHKWYSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)imidazol-1-yl]methyl}pyridine
• 别名: 3-({4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02922073
• LogD (pH = 7.4): 0.947875
• Log P: 0.9823166
• 摩尔折射率: 111.2298 cm^3
• 极化性: 41.468254 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4