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

• ChemBase编号: 665545
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2c(c(ncc2)OC)C#N)CCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H20N6OS/c1-26-19-16(9-20)17(4-5-22-19)24-7-2-3-14(10-24)18-21-6-8-25(18)11-15-12-27-13-23-15/h4-6,8,12-14H,2-3,7,10-11H2,1H3
• InChIKey: VQKUYOKSLZQVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.358123
• LogD (pH = 7.4): 2.1732252
• Log P: 2.2751179
• 摩尔折射率: 104.0612 cm^3
• 极化性: 38.890297 Å^3
• 极化表面积: 79.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.78
• 极化表面积: 79.86 Å^2
• 可自由旋转的化学键: 5