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

• ChemBase编号: 598940
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nccc(C#N)c2)CCC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H20N6/c21-13-16-6-8-23-19(12-16)25-10-3-4-17(14-25)20-24-9-11-26(20)15-18-5-1-2-7-22-18/h1-2,5-9,11-12,17H,3-4,10,14-15H2
• InChIKey: TWDWIMIWROESHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5420406
• LogD (pH = 7.4): 2.4530096
• Log P: 2.556324
• 摩尔折射率: 100.2327 cm^3
• 极化性: 37.665764 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: 1.0
• LOG S: -1.53
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4