2-ethoxy-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 439671
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)C2CN(C(=O)c3c(nccc3)OCC)CCC2)n(ccn1)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H22N4O3/c1-3-25-17-14(7-4-8-20-17)18(24)22-10-5-6-13(12-22)15(23)16-19-9-11-21(16)2/h4,7-9,11,13H,3,5-6,10,12H2,1-2H3
• InChIKey: LACXPRMWBDRLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-ethoxy-3-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]pyridine
• 别名: {1-[(2-ethoxy-3-pyridinyl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689764
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2969179
• LogD (pH = 7.4): 1.3129591
• Log P: 1.3131682
• 摩尔折射率: 93.6719 cm^3
• 极化性: 35.22015 Å^3
• 极化表面积: 77.32 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: 0.74
• LOG S: -2.33
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5