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

• ChemBase编号: 543346
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-12-9-14(19)4-5-15(12)18(25)23-7-2-3-13(10-23)17-21-6-8-22(17)11-16(20)24/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H2,20,24)
• InChIKey: QFOQRUOJNBKAJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.454019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0841446
• LogD (pH = 7.4): 1.6889989
• Log P: 1.7136254
• 摩尔折射率: 96.617 cm^3
• 极化性: 36.613243 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: 0.54
• LOG S: -2.29
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4