3-(2-ethyl-1H-imidazol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 482982
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-17-20-9-13-22(17)10-6-18(24)23-11-7-19(25,8-12-23)16-5-4-15(2)14-21-16/h4-5,9,13-14,25H,3,6-8,10-12H2,1-2H3
• InChIKey: VRRNJYIEFMPANL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20718624
• LogD (pH = 7.4): 0.7066853
• Log P: 0.90535873
• 摩尔折射率: 96.1155 cm^3
• 极化性: 37.039856 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.46
• LOG S: -2.09
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5