2-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 636946
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cocc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cocc1)OC
• InChI: InChI=1S/C21H28N2O5/c1-25-12-8-22-21(24)19-4-3-18(26-2)13-20(19)28-17-5-9-23(10-6-17)14-16-7-11-27-15-16/h3-4,7,11,13,15,17H,5-6,8-10,12,14H2,1-2H3,(H,22,24)
• InChIKey: JDYYWYYMDHECRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3-furylmethyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7170966
• LogD (pH = 7.4): 1.0175847
• Log P: 1.5767689
• 摩尔折射率: 106.5801 cm^3
• 极化性: 40.898773 Å^3
• 极化表面积: 73.17 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: 1
• Log P: 2.1
• LOG S: -2.87
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7