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

• ChemBase编号: 820106
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C20H30N2O4/c1-4-20(24)22-11-5-6-15(14-22)7-10-19(23)21-13-16-8-9-17(25-2)12-18(16)26-3/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H,21,23)
• InChIKey: UQGQQVLHDMIPFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.727698
• LogD (pH = 7.4): 1.7276982
• Log P: 1.7276982
• 摩尔折射率: 100.6251 cm^3
• 极化性: 39.157024 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8