6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 459591
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C#N)cc2)CC1)Cc1ncsc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C18H18N6S/c19-9-14-1-2-17(21-10-14)23-6-3-15(4-7-23)18-20-5-8-24(18)11-16-12-25-13-22-16/h1-2,5,8,10,12-13,15H,3-4,6-7,11H2
• InChIKey: CUPDSVCKMPIOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3327649
• LogD (pH = 7.4): 2.151535
• Log P: 2.2768817
• 摩尔折射率: 97.752 cm^3
• 极化性: 36.35036 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: 1.2
• LOG S: -3.04
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4