1-[(2-fluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 486360
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(ccs1)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCc1sccc1C
• InChI: InChI=1S/C20H23FN2O2S/c1-14-9-11-26-18(14)8-10-22-20(25)16-6-7-19(24)23(13-16)12-15-4-2-3-5-17(15)21/h2-5,9,11,16H,6-8,10,12-13H2,1H3,(H,22,25)
• InChIKey: XJTGLNUEFQGVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[2-(3-methyl-2-thienyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.030776
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1906328
• LogD (pH = 7.4): 3.190633
• Log P: 3.190633
• 摩尔折射率: 100.7985 cm^3
• 极化性: 38.28032 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6