N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 415682
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(C(=O)NCC2CCN(Cc3oc(cc3)CO)CC2)c(cco1)C
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)CNC(=O)c1occc1C
• InChI: InChI=1S/C18H24N2O4/c1-13-6-9-23-17(13)18(22)19-10-14-4-7-20(8-5-14)11-15-2-3-16(12-21)24-15/h2-3,6,9,14,21H,4-5,7-8,10-12H2,1H3,(H,19,22)
• InChIKey: GWYVPABVDQZYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)methyl]-3-methylfuran-2-carboxamide
• 别名: N-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}piperidin-4-yl)methyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.66624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5667155
• LogD (pH = 7.4): 0.20719557
• Log P: 1.0460082
• 摩尔折射率: 91.4312 cm^3
• 极化性: 34.433334 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.35
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 6