4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]benzamide

• ChemBase编号: 556568
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCc3oc(cc3)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O5/c1-15-4-6-18(28-15)8-11-23-22(26)17-5-7-20(21(14-17)27-3)29-19-9-12-24(13-10-19)16(2)25/h4-7,14,19H,8-13H2,1-3H3,(H,23,26)
• InChIKey: DUCYXOCDVQLIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]benzamide
• 别名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-[2-(5-methyl-2-furyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.69948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0301607
• LogD (pH = 7.4): 1.0301609
• Log P: 1.0301609
• 摩尔折射率: 109.7004 cm^3
• 极化性: 41.667694 Å^3
• 极化表面积: 81.01 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: 1
• Log P: 1.99
• LOG S: -3.82
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7