N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 462390
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3cncc3)cccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-26-11-10-22-13-16(6-7-18(22)24)19(25)21-12-15-4-2-3-5-17(15)23-9-8-20-14-23/h2-5,8-9,14,16H,6-7,10-13H2,1H3,(H,21,25)
• InChIKey: MROOBKODRIQBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.443997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15013285
• LogD (pH = 7.4): 0.2923097
• Log P: 0.32468295
• 摩尔折射率: 108.1649 cm^3
• 极化性: 38.212673 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.32
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6