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

• ChemBase编号: 558096
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(CC(C)(C)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C22H36N2O3/c1-22(2,3)16-24-12-6-7-17(15-24)8-11-21(25)23-14-18-9-10-19(26-4)13-20(18)27-5/h9-10,13,17H,6-8,11-12,14-16H2,1-5H3,(H,23,25)
• InChIKey: ICAAZJMXCJBRPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.715118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.017771207
• LogD (pH = 7.4): 1.0332633
• Log P: 3.4225721
• 摩尔折射率: 109.8693 cm^3
• 极化性: 43.148937 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.51
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7