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

• ChemBase编号: 579168
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: N1(C(=O)C(N)(C)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C21H33N3O4/c1-21(2,22)20(26)24-11-5-6-15(14-24)7-10-19(25)23-13-16-8-9-17(27-3)12-18(16)28-4/h8-9,12,15H,5-7,10-11,13-14,22H2,1-4H3,(H,23,25)
• InChIKey: ATPXPRRYCPJBJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6759838
• LogD (pH = 7.4): -0.14853111
• Log P: 1.1045626
• 摩尔折射率: 108.5651 cm^3
• 极化性: 42.523987 Å^3
• 极化表面积: 93.89 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: 1.04
• LOG S: -2.94
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 8