N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(3-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 745896
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: o1c(C(=O)NCCN2CC(CO)CCC2)ccc1c1cc(OC)ccc1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc(o1)c1cccc(c1)OC
• InChI: InChI=1S/C20H26N2O4/c1-25-17-6-2-5-16(12-17)18-7-8-19(26-18)20(24)21-9-11-22-10-3-4-15(13-22)14-23/h2,5-8,12,15,23H,3-4,9-11,13-14H2,1H3,(H,21,24)
• InChIKey: PVDAEAIQNQSEJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.474934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9114236
• LogD (pH = 7.4): 0.81714046
• Log P: 1.3562256
• 摩尔折射率: 100.3635 cm^3
• 极化性: 39.65056 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.05
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7