2-(3,4-dimethylphenoxy)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 533044
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C2CN(C(=O)COc3cc(c(cc3)C)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-6-7-17(11-15(14)2)24-13-18(23)22-9-4-5-16(12-22)19-20-8-10-21(19)3/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3
• InChIKey: MWTHOKGGGUVGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,4-dimethylphenoxy)acetyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.580109
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9323066
• LogD (pH = 7.4): 2.583906
• Log P: 2.6146905
• 摩尔折射率: 94.2382 cm^3
• 极化性: 36.071255 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4