2-{2-[1-(2-hydroxynaphthalene-1-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 486339
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)c2c(ccc1O)cccc2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c22-18(27)13-24-11-9-23-20(24)15-5-3-10-25(12-15)21(28)19-16-6-2-1-4-14(16)7-8-17(19)26/h1-2,4,6-9,11,15,26H,3,5,10,12-13H2,(H2,22,27)
• InChIKey: UTGMCTPMSKKYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9926333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3011825
• LogD (pH = 7.4): 1.8079971
• Log P: 1.8307213
• 摩尔折射率: 105.2021 cm^3
• 极化性: 41.04535 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: 0.55
• LOG S: -1.85
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4