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

• ChemBase编号: 465346
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: n1(c(ncc1)C1CCN(c2nc(C#N)ccc2)CC1)Cc1ncsc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18N6S/c19-10-15-2-1-3-17(22-15)23-7-4-14(5-8-23)18-20-6-9-24(18)11-16-12-25-13-21-16/h1-3,6,9,12-14H,4-5,7-8,11H2
• InChIKey: VWLVWRWWMQCBBM-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-2-carbonitrile
• IUPAC传统名: 6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[1-(1,3-thiazol-4-ylmethyl)-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): 1.7187726
• LogD (pH = 7.4): 2.5373874
• Log P: 2.6627321
• 摩尔折射率: 97.38 cm^3
• 极化性: 36.35626 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: 0.79
• LOG S: -2.69
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4