2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 490167
• 分子式: C17H18ClFN4O2
• 平均质量: 364.8018232
• 单一同位素质量: 364.11023174
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C17H18ClFN4O2/c18-12-3-4-14(19)13(8-12)17(25)23-6-1-2-11(9-23)16-21-5-7-22(16)10-15(20)24/h3-5,7-8,11H,1-2,6,9-10H2,(H2,20,24)
• InChIKey: JWMXDWWUCKJXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.006404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71342534
• LogD (pH = 7.4): 1.3182795
• Log P: 1.342906
• 摩尔折射率: 91.7922 cm^3
• 极化性: 34.594734 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.9
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4