N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 642816
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)C2(COC)CCC2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C17H24N2O4/c1-22-12-17(7-4-8-17)16(21)18-13-5-2-9-19(11-13)15(20)14-6-3-10-23-14/h3,6,10,13H,2,4-5,7-9,11-12H2,1H3,(H,18,21)
• InChIKey: IAUKUSPQKISNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.92418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96164644
• LogD (pH = 7.4): 0.96164674
• Log P: 0.96164674
• 摩尔折射率: 84.9526 cm^3
• 极化性: 32.63437 Å^3
• 极化表面积: 71.78 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: 0.26
• LOG S: -3.07
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5