N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-oxopropanoyl)piperidin-3-yl]propanamide

• ChemBase编号: 543848
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)C(=O)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-14(23)20(25)22-10-4-5-15(13-22)6-9-19(24)21-12-16-7-8-17(26-2)11-18(16)27-3/h7-8,11,15H,4-6,9-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: FOGIZJUKQVUVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-oxopropanoyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-oxopropanoyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-(1-pyruvoylpiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.308016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3163819
• LogD (pH = 7.4): 1.316382
• Log P: 1.316382
• 摩尔折射率: 101.3442 cm^3
• 极化性: 39.256767 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.24
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8