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

• ChemBase编号: 836029
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H20N6/c21-12-18-6-1-7-19(24-18)25-10-3-5-17(15-25)20-23-9-11-26(20)14-16-4-2-8-22-13-16/h1-2,4,6-9,11,13,17H,3,5,10,14-15H2
• InChIKey: WXQFWLSZWLWBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[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): 1.7747195
• LogD (pH = 7.4): 2.7539082
• Log P: 2.8607023
• 摩尔折射率: 100.3829 cm^3
• 极化性: 37.67097 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: 1.11
• LOG S: -1.62
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4