2-{2-[1-(4-chloro-2-hydroxybenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 650580
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C17H19ClN4O3/c18-12-3-4-13(14(23)8-12)17(25)22-6-1-2-11(9-22)16-20-5-7-21(16)10-15(19)24/h3-5,7-8,11,23H,1-2,6,9-10H2,(H2,19,24)
• InChIKey: MDGXCUXSHKRBPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.459442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9121747
• LogD (pH = 7.4): 1.2409536
• Log P: 1.352917
• 摩尔折射率: 93.5567 cm^3
• 极化性: 35.505577 Å^3
• 极化表面积: 101.45 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.61
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4