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

• ChemBase编号: 750254
• 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)Cc1cnccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H20N6/c21-13-18-4-1-5-19(24-18)25-10-6-17(7-11-25)20-23-9-12-26(20)15-16-3-2-8-22-14-16/h1-5,8-9,12,14,17H,6-7,10-11,15H2
• InChIKey: WPARZSZNUSFJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5904537
• LogD (pH = 7.4): 2.5739996
• Log P: 2.704795
• 摩尔折射率: 100.5369 cm^3
• 极化性: 37.671383 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: 1.08
• LOG S: -1.6
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4