2-[2-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 844340
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)Cc2ccc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H24N4O3/c20-17(25)12-23-9-7-21-19(23)16-2-1-8-22(11-16)18(26)10-14-3-5-15(13-24)6-4-14/h3-7,9,16,24H,1-2,8,10-13H2,(H2,20,25)
• InChIKey: IXYIDUHMAAGPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{[4-(hydroxymethyl)phenyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.9290905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8205078
• LogD (pH = 7.4): -0.2156517
• Log P: -0.19102503
• 摩尔折射率: 97.6383 cm^3
• 极化性: 37.46919 Å^3
• 极化表面积: 101.45 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: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.37
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 6