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

• ChemBase编号: 682869
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(c(ncc1)C1CCN(c2c(C#N)ccc(n2)C)CC1)Cc1cnccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H22N6/c1-16-4-5-19(13-22)21(25-16)26-10-6-18(7-11-26)20-24-9-12-27(20)15-17-3-2-8-23-14-17/h2-5,8-9,12,14,18H,6-7,10-11,15H2,1H3
• InChIKey: XQYRFPKGHKGYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-2-{4-[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): 1.3314048
• LogD (pH = 7.4): 2.3194616
• Log P: 2.4503148
• 摩尔折射率: 105.5004 cm^3
• 极化性: 39.43233 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: 1.71
• LOG S: -2.24
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4