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

• ChemBase编号: 343628
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: C(=O)(c1sccc1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H19FN2OS/c18-15-7-2-1-5-13(15)11-20-9-3-6-14(12-20)19-17(21)16-8-4-10-22-16/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2,(H,19,21)
• InChIKey: JTPGIHABNWZBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.250942
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.019193
• LogD (pH = 7.4): 3.2199
• Log P: 3.3118277
• 摩尔折射率: 86.9823 cm^3
• 极化性: 32.937088 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4