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

• ChemBase编号: 576936
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c(ncc1)C1CCN(c2nc(C#N)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20N6/c21-14-18-2-1-3-19(24-18)25-11-6-17(7-12-25)20-23-10-13-26(20)15-16-4-8-22-9-5-16/h1-5,8-10,13,17H,6-7,11-12,15H2
• InChIKey: LASXGMARGUHKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4884672
• LogD (pH = 7.4): 2.571442
• Log P: 2.704795
• 摩尔折射率: 100.5369 cm^3
• 极化性: 37.66975 Å^3
• 极化表面积: 70.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.6
• 极化表面积: 70.63 Å^2