2-{2-[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 474550
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(C(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C17H19ClN4O3/c18-12-1-2-14(23)13(9-12)17(25)21-6-3-11(4-7-21)16-20-5-8-22(16)10-15(19)24/h1-2,5,8-9,11,23H,3-4,6-7,10H2,(H2,19,24)
• InChIKey: ROBBXBYXARCBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-chloro-2-hydroxybenzoyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(5-chloro-2-hydroxybenzoyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 7.663845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74407816
• LogD (pH = 7.4): 1.1717361
• Log P: 1.2409053
• 摩尔折射率: 93.7107 cm^3
• 极化性: 35.49475 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: 0.42
• LOG S: -1.62
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4