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

• ChemBase编号: 424323
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2c(C#N)ccc(n2)C)CCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H22N6/c1-16-6-7-18(12-22)21(25-16)26-10-3-5-19(15-26)20-24-9-11-27(20)14-17-4-2-8-23-13-17/h2,4,6-9,11,13,19H,3,5,10,14-15H2,1H3
• InChIKey: CKGFNICCJHINMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5157526
• LogD (pH = 7.4): 2.4993722
• Log P: 2.6062222
• 摩尔折射率: 105.3464 cm^3
• 极化性: 39.43192 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: 1.74
• LOG S: -2.26
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4