N-(4-methoxy-2-methylphenyl)-3-[(thiophen-2-ylformamido)methyl]piperidine-1-carboxamide

• ChemBase编号: 522765
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: C(=O)(N1CC(CNC(=O)c2sccc2)CCC1)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C20H25N3O3S/c1-14-11-16(26-2)7-8-17(14)22-20(25)23-9-3-5-15(13-23)12-21-19(24)18-6-4-10-27-18/h4,6-8,10-11,15H,3,5,9,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: YAHPJZHSBBYKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[(thiophen-2-ylformamido)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[(thiophen-2-ylformamido)methyl]piperidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{[(2-thienylcarbonyl)amino]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.902387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9797506
• LogD (pH = 7.4): 2.9797504
• Log P: 2.9797506
• 摩尔折射率: 108.0007 cm^3
• 极化性: 40.22977 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -5.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4