ethyl 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 599569
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(Cc2nc([nH]c2)C)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-24-17(23)15-5-4-6-18-16(15)22-9-7-21(8-10-22)12-14-11-19-13(2)20-14/h4-6,11H,3,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: XANCEUNITUCRLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• 别名: ethyl 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 13.442592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07782972
• LogD (pH = 7.4): 1.3556774
• Log P: 1.476019
• 摩尔折射率: 92.9531 cm^3
• 极化性: 35.020992 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.55
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6