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

• ChemBase编号: 772637
• 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)Cc1cnccc1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-28-21-18(13-22)19(4-8-25-21)26-10-5-17(6-11-26)20-24-9-12-27(20)15-16-3-2-7-23-14-16/h2-4,7-9,12,14,17H,5-6,10-11,15H2,1H3
• InChIKey: ZDBSTHSCAPONBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[1-(pyridin-3-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): 1.0451708
• LogD (pH = 7.4): 2.0304525
• Log P: 2.1612732
• 摩尔折射率: 107.3721 cm^3
• 极化性: 40.19064 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