3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 487955
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C21H28N4O3/c1-15-10-18(28-2)6-7-19(15)24-20(26)8-5-16-4-3-9-25(13-16)21(27)11-17-12-22-14-23-17/h6-7,10,12,14,16H,3-5,8-9,11,13H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: RXJAOIKYVSJDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(1H-imidazol-4-yl)acetyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(1H-imidazol-4-ylacetyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.994293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3762578
• LogD (pH = 7.4): 2.056281
• Log P: 2.0930705
• 摩尔折射率: 108.8267 cm^3
• 极化性: 41.120922 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7