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

• ChemBase编号: 369025
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2c(c(ncc2)OC)C#N)CCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-28-21-18(13-22)19(6-9-25-21)26-11-2-3-17(15-26)20-24-10-12-27(20)14-16-4-7-23-8-5-16/h4-10,12,17H,2-3,11,14-15H2,1H3
• InChIKey: SFAKBMBRBSSUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{3-[1-(pyridin-4-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): 1.127509
• LogD (pH = 7.4): 2.2077396
• Log P: 2.3171809
• 摩尔折射率: 107.2181 cm^3
• 极化性: 40.188614 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: 2.09
• LOG S: -2.68
• 极化表面积: 79.86 Å^2
• 可自由旋转的化学键: 5