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

• ChemBase编号: 495504
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2c(C#N)cccn2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H20N6/c21-13-17-3-1-7-23-19(17)25-11-2-4-18(15-25)20-24-10-12-26(20)14-16-5-8-22-9-6-16/h1,3,5-10,12,18H,2,4,11,14-15H2
• InChIKey: MRZBHVBBCKOWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[1-(pyridin-4-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): 1.2864304
• LogD (pH = 7.4): 2.3655136
• Log P: 2.474852
• 摩尔折射率: 100.7549 cm^3
• 极化性: 37.665257 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: 1.28
• LOG S: -1.77
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4