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

• ChemBase编号: 454509
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(c2n(ccn2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H22N6O/c29-22(19-16-26-11-2-1-5-20(26)25-19)28-12-3-4-18(15-28)21-24-10-13-27(21)14-17-6-8-23-9-7-17/h1-2,5-11,13,16,18H,3-4,12,14-15H2
• InChIKey: VBGWKDVOQSTVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 2-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}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): 0.6839283
• LogD (pH = 7.4): 1.5723357
• Log P: 1.6040733
• 摩尔折射率: 110.8263 cm^3
• 极化性: 41.470024 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: 0.45
• LOG S: -1.1
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4