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

• ChemBase编号: 481497
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2c(c(O)ccc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C18H22N4O3/c1-12-14(5-2-6-15(12)23)18(25)22-8-3-4-13(10-22)17-20-7-9-21(17)11-16(19)24/h2,5-7,9,13,23H,3-4,8,10-11H2,1H3,(H2,19,24)
• InChIKey: DJBFCXJTZDITIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17646259
• LogD (pH = 7.4): 0.77570117
• Log P: 0.80601543
• 摩尔折射率: 93.7931 cm^3
• 极化性: 35.340714 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: -0.57
• LOG S: -1.94
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4