2-(2-methoxyphenoxy)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 422594
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)C2CN(C(=O)COc3c(OC)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H23N3O4/c1-21-11-9-20-19(21)18(24)14-6-5-10-22(12-14)17(23)13-26-16-8-4-3-7-15(16)25-2/h3-4,7-9,11,14H,5-6,10,12-13H2,1-2H3
• InChIKey: KPFPOCQEJYXSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyphenoxy)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: {1-[(2-methoxyphenoxy)acetyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.639655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2261132
• LogD (pH = 7.4): 1.2420958
• Log P: 1.2423042
• 摩尔折射率: 96.0583 cm^3
• 极化性: 37.001503 Å^3
• 极化表面积: 73.66 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: 0
• Log P: 0.88
• LOG S: -2.56
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6