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

• ChemBase编号: 692326
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n1(c(ncc1)C1CCN(c2c(c(ncc2)OC)C#N)CC1)Cc1ncsc1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H20N6OS/c1-26-19-16(10-20)17(2-5-22-19)24-7-3-14(4-8-24)18-21-6-9-25(18)11-15-12-27-13-23-15/h2,5-6,9,12-14H,3-4,7-8,11H2,1H3
• InChIKey: GOBIWGMOJWDIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-methoxy-4-{4-[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): 1.1734897
• LogD (pH = 7.4): 1.9938402
• Log P: 2.1192105
• 摩尔折射率: 104.2152 cm^3
• 极化性: 38.890694 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: 1.77
• LOG S: -3.75
• 极化表面积: 79.86 Å^2
• 可自由旋转的化学键: 5