N-[2-(1H-imidazol-1-yl)ethyl]-6-(4-methylthiophen-2-yl)-2-(piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 844858
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(C(=O)NCCn2cncc2)ccc(n1)c1scc(c1)C)N1CCCCC1
• Canonical SMILES: Cc1csc(c1)c1ccc(c(n1)N1CCCCC1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C21H25N5OS/c1-16-13-19(28-14-16)18-6-5-17(20(24-18)26-9-3-2-4-10-26)21(27)23-8-12-25-11-7-22-15-25/h5-7,11,13-15H,2-4,8-10,12H2,1H3,(H,23,27)
• InChIKey: RXKQVJGXQPTVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-6-(4-methylthiophen-2-yl)-2-(piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-6-(4-methylthiophen-2-yl)-2-(piperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-6-(4-methyl-2-thienyl)-2-(1-piperidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.137618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.077313
• LogD (pH = 7.4): 3.5458887
• Log P: 3.6133294
• 摩尔折射率: 113.3961 cm^3
• 极化性: 43.34354 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6