N-(2-methoxy-5-methylphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 426739
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)c1sccc1C)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-6-7-17(25-3)16(11-13)21-20(24)22-9-4-5-15(12-22)18(23)19-14(2)8-10-26-19/h6-8,10-11,15H,4-5,9,12H2,1-3H3,(H,21,24)
• InChIKey: RATMMZBJTFNGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(2-methoxy-5-methylphenyl)-3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.885683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0900726
• LogD (pH = 7.4): 4.0900593
• Log P: 4.0900726
• 摩尔折射率: 104.8716 cm^3
• 极化性: 39.192898 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3