1-(5-ethoxyfuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 673451
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)oc(cc1)OCC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H22N2O4/c1-3-23-16-7-5-14(24-16)17(21)20-10-8-18(22,9-11-20)15-6-4-13(2)12-19-15/h4-7,12,22H,3,8-11H2,1-2H3
• InChIKey: KVSAMSJVSHYERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethoxyfuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-ethoxyfuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(5-ethoxy-2-furoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• LOG S: -3.28
• 质子受体: 5
• 质子供体: 1
• Log P: 1.96

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 摩尔折射率: 88.5246 cm^3
• 极化性: 33.987858 Å^3
• 极化表面积: 75.8 Å^2
• Acid pKa: 13.397558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1492233
• LogD (pH = 7.4): 1.2660799
• Log P: 1.2678133