3-(3-methylthiophene-2-carbonyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 589899
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)C2CN(C(=O)NCCc3ccccc3)CCC2)c(ccs1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1sccc1C)NCCc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-15-10-13-25-19(15)18(23)17-8-5-12-22(14-17)20(24)21-11-9-16-6-3-2-4-7-16/h2-4,6-7,10,13,17H,5,8-9,11-12,14H2,1H3,(H,21,24)
• InChIKey: TZOBYUMUEXIUEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992787
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7298884
• LogD (pH = 7.4): 3.7298887
• Log P: 3.7298887
• 摩尔折射率: 101.1764 cm^3
• 极化性: 38.589455 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5