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

• ChemBase编号: 356093
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2c(C#N)cccn2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18N6S/c19-9-14-3-1-5-20-17(14)23-7-2-4-15(10-23)18-21-6-8-24(18)11-16-12-25-13-22-16/h1,3,5-6,8,12-13,15H,2,4,7,10-11H2
• InChIKey: GSVLVSHQPKGHHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[1-(1,3-thiazol-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): 1.5170457
• LogD (pH = 7.4): 2.3309972
• Log P: 2.432789
• 摩尔折射率: 97.598 cm^3
• 极化性: 36.35187 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: 0.99
• LOG S: -2.87
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4