N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase编号: 494998
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C23H26N2O5/c1-29-20-7-3-6-19(21(20)30-2)22(27)24-13-17-5-4-12-25(14-17)23(28)18-10-8-16(15-26)9-11-18/h3,6-11,15,17H,4-5,12-14H2,1-2H3,(H,24,27)
• InChIKey: CPPFWGBOXGWDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• 别名: N-{[1-(4-formylbenzoyl)-3-piperidinyl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.821177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.054754
• LogD (pH = 7.4): 2.0547543
• Log P: 2.0547543
• 摩尔折射率: 114.6555 cm^3
• 极化性: 42.86537 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 1.5
• LOG S: -4.5
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5