3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide

• ChemBase编号: 441761
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(oc(cc1)CO)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H28N2O5/c1-26-12-9-22-21(25)16-3-2-4-18(13-16)27-17-7-10-23(11-8-17)14-19-5-6-20(15-24)28-19/h2-6,13,17,24H,7-12,14-15H2,1H3,(H,22,25)
• InChIKey: WLOPRSMUQKSGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• 别名: 3-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.667878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3989933
• LogD (pH = 7.4): 0.31348646
• Log P: 0.80709267
• 摩尔折射率: 106.6878 cm^3
• 极化性: 40.83791 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.22
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8