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

• ChemBase编号: 542259
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n1(c(ncc1)C1CCN(c2nccc(C#N)c2)CC1)Cc1ncsc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18N6S/c19-10-14-1-4-20-17(9-14)23-6-2-15(3-7-23)18-21-5-8-24(18)11-16-12-25-13-22-16/h1,4-5,8-9,12-13,15H,2-3,6-7,11H2
• InChIKey: DASLMIZACIXVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[1-(1,3-thiazol-4-ylmethyl)-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): 1.3330374
• LogD (pH = 7.4): 2.1515384
• Log P: 2.2768817
• 摩尔折射率: 97.752 cm^3
• 极化性: 36.350307 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: 0.68
• LOG S: -2.6
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4