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

• ChemBase编号: 769219
• 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(c2nc(C#N)ccc2)CCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18N6S/c19-9-15-4-1-5-17(22-15)23-7-2-3-14(10-23)18-20-6-8-24(18)11-16-12-25-13-21-16/h1,4-6,8,12-14H,2-3,7,10-11H2
• InChIKey: JXVNFJRUJKOBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[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): 1.903505
• LogD (pH = 7.4): 2.7168543
• Log P: 2.8186395
• 摩尔折射率: 97.226 cm^3
• 极化性: 36.355858 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: 0.82
• LOG S: -2.72
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4