2-(2-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 504665
• 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)Cc2cc(O)ccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H22N4O3/c19-16(24)12-22-8-6-20-18(22)14-4-2-7-21(11-14)17(25)10-13-3-1-5-15(23)9-13/h1,3,5-6,8-9,14,23H,2,4,7,10-12H2,(H2,19,24)
• InChIKey: BSEYPKAJIFRCFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3567732
• LogD (pH = 7.4): 0.24419564
• Log P: 0.2727594
• 摩尔折射率: 92.8033 cm^3
• 极化性: 35.62401 Å^3
• 极化表面积: 101.45 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: 2
• Log P: -0.42
• LOG S: -2.07
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 5