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

• ChemBase编号: 607635
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)C(=O)N)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C(=O)N
• InChI: InChI=1S/C19H27N3O5/c1-26-15-7-6-14(16(10-15)27-2)11-21-17(23)8-5-13-4-3-9-22(12-13)19(25)18(20)24/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H2,20,24)(H,21,23)
• InChIKey: WPVFXVMNDHDCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(carbamoylcarbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(carbamoylcarbonyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-{1-[amino(oxo)acetyl]piperidin-3-yl}-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.902828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17981382
• LogD (pH = 7.4): 0.17981401
• Log P: 0.17981389
• 摩尔折射率: 99.6153 cm^3
• 极化性: 38.575565 Å^3
• 极化表面积: 110.96 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: -0.54
• LOG S: -2.8
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 8