N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2,3-dimethoxybenzamide

• ChemBase编号: 738332
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(C(=O)NCC2CN(Cc3oc(cc3)CO)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H28N2O5/c1-26-19-7-3-6-18(20(19)27-2)21(25)22-11-15-5-4-10-23(12-15)13-16-8-9-17(14-24)28-16/h3,6-9,15,24H,4-5,10-14H2,1-2H3,(H,22,25)
• InChIKey: AOJDNIKBCRBOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2,3-dimethoxybenzamide
• IUPAC传统名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2,3-dimethoxybenzamide
• 别名: N-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.469965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.358706
• LogD (pH = 7.4): 0.41315594
• Log P: 1.1985544
• 摩尔折射率: 106.8267 cm^3
• 极化性: 40.826065 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.04
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6