N-[(1-methylpiperidin-3-yl)methyl]-5-phenoxyfuran-2-carboxamide

• ChemBase编号: 533537
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(oc(cc1)Oc1ccccc1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-20-11-5-6-14(13-20)12-19-18(21)16-9-10-17(23-16)22-15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-13H2,1H3,(H,19,21)
• InChIKey: CEPLRUNZFJKOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-5-phenoxyfuran-2-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-5-phenoxyfuran-2-carboxamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-5-phenoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 13.864392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8726547
• LogD (pH = 7.4): 0.79605395
• Log P: 2.2263505
• 摩尔折射率: 88.0884 cm^3
• 极化性: 34.052643 Å^3
• 极化表面积: 54.71 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: 3.11
• LOG S: -4.15
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5