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

• ChemBase编号: 696151
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C(=O)CO)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H28N2O5/c1-25-16-7-6-15(17(10-16)26-2)11-20-18(23)8-5-14-4-3-9-21(12-14)19(24)13-22/h6-7,10,14,22H,3-5,8-9,11-13H2,1-2H3,(H,20,23)
• InChIKey: VZRBAFSXMDFCLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.624162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20991424
• LogD (pH = 7.4): 0.20991406
• Log P: 0.20991431
• 摩尔折射率: 97.7004 cm^3
• 极化性: 37.96479 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 0.29
• LOG S: -3.42
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8