N-(4-methoxy-2-methylphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 554617
• 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(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H24N2O3S/c1-13-8-10-26-19(13)18(23)15-5-4-9-22(12-15)20(24)21-17-7-6-16(25-3)11-14(17)2/h6-8,10-11,15H,4-5,9,12H2,1-3H3,(H,21,24)
• InChIKey: IZXFNSQBJZAXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.227457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0900726
• LogD (pH = 7.4): 4.0900726
• Log P: 4.0900726
• 摩尔折射率: 104.8716 cm^3
• 极化性: 39.1919 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: 3.31
• LOG S: -5.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3