5-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}thiophene-2-carboxamide

• ChemBase编号: 689436
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: s1c(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN2O2S/c1-13(23)17-8-9-18(25-17)19(24)21-15-6-4-10-22(12-15)11-14-5-2-3-7-16(14)20/h2-3,5,7-9,15H,4,6,10-12H2,1H3,(H,21,24)
• InChIKey: DOXMCTWMNWUYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.379951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.439267
• LogD (pH = 7.4): 2.9876344
• Log P: 3.0019145
• 摩尔折射率: 97.1692 cm^3
• 极化性: 36.709595 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5