N-(3,4-dimethylphenyl)-3-(3-methylthiophene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 534393
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1sccc1C)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H24N2O2S/c1-13-6-7-17(11-15(13)3)21-20(24)22-9-4-5-16(12-22)18(23)19-14(2)8-10-25-19/h6-8,10-11,16H,4-5,9,12H2,1-3H3,(H,21,24)
• InChIKey: CLSVNJICBWLZEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790114
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7611656
• LogD (pH = 7.4): 4.761165
• Log P: 4.7611656
• 摩尔折射率: 103.4496 cm^3
• 极化性: 38.42428 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3