2-methoxy-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 585817
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(ncc1)C1CCN(c2c(c(ncc2)OC)C#N)CC1)Cc1ncccc1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H22N6O/c1-28-21-18(14-22)19(5-9-25-21)26-11-6-16(7-12-26)20-24-10-13-27(20)15-17-4-2-3-8-23-17/h2-5,8-10,13,16H,6-7,11-12,15H2,1H3
• InChIKey: JLNWLTCGXKOION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.197725
• LogD (pH = 7.4): 2.1158392
• Log P: 2.2427452
• 摩尔折射率: 106.8499 cm^3
• 极化性: 40.191513 Å^3
• 极化表面积: 79.86 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.65
• 极化表面积: 79.86 Å^2
• 可自由旋转的化学键: 5