1-[2-(1H-imidazol-2-yl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 367038
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H22N4O2/c1-15-6-7-18(24-14-15)21(27)8-12-25(13-9-21)20(26)17-5-3-2-4-16(17)19-22-10-11-23-19/h2-7,10-11,14,27H,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: HZGBMAOXGHPCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.316874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1412154
• LogD (pH = 7.4): 1.8047651
• Log P: 1.8254392
• 摩尔折射率: 113.725 cm^3
• 极化性: 39.796684 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.02
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3