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

• ChemBase编号: 558576
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)c1nccn1CC(=O)N)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-26-15-5-4-13(19)9-14(15)18(25)23-7-2-3-12(10-23)17-21-6-8-22(17)11-16(20)24/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H2,20,24)
• InChIKey: YUDXMWAZVRINNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4130521
• LogD (pH = 7.4): 1.0179063
• Log P: 1.0425328
• 摩尔折射率: 98.039 cm^3
• 极化性: 37.392727 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.36
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5