4,6-dimethyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 600662
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C22H24N6/c1-16-12-17(2)26-22(20(16)13-23)27-9-5-19(6-10-27)21-25-8-11-28(21)15-18-4-3-7-24-14-18/h3-4,7-8,11-12,14,19H,5-6,9-10,15H2,1-2H3
• InChIKey: LYPWQHXHQAJSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8036125
• LogD (pH = 7.4): 2.8323324
• Log P: 2.963736
• 摩尔折射率: 110.5416 cm^3
• 极化性: 41.19671 Å^3
• 极化表面积: 70.63 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: 2.17
• LOG S: -2.73
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4