2-methoxy-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 627216
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)C2CN(C(=O)c3cc(ncc3)OC)CCC2)n(ccn1)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H20N4O3/c1-20-9-7-19-16(20)15(22)13-4-3-8-21(11-13)17(23)12-5-6-18-14(10-12)24-2/h5-7,9-10,13H,3-4,8,11H2,1-2H3
• InChIKey: RNOACBLIQHQFBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-4-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]pyridine
• 别名: [1-(2-methoxyisonicotinoyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.6897955
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94014376
• LogD (pH = 7.4): 0.9561515
• Log P: 0.95636016
• 摩尔折射率: 88.9233 cm^3
• 极化性: 33.384552 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.94
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4