5-[({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)methyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 649983
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C1(=O)C(O)(CNCc2oc(C(=O)NC)cc2)CCCN1CCC1CCCCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C21H33N3O4/c1-22-19(25)18-9-8-17(28-18)14-23-15-21(27)11-5-12-24(20(21)26)13-10-16-6-3-2-4-7-16/h8-9,16,23,27H,2-7,10-15H2,1H3,(H,22,25)
• InChIKey: CBQUEXYUBJRQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)methyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-[({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)methyl]-N-methylfuran-2-carboxamide
• 别名: 5-[({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)methyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 12.432282
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4064083
• LogD (pH = 7.4): 1.0146458
• Log P: 1.1890595
• 摩尔折射率: 107.216 cm^3
• 极化性: 41.42328 Å^3
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.46
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 8