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

• ChemBase编号: 391672
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(CN2CC(CNC(=O)c3sccc3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)CNC(=O)c1cccs1)F
• InChI: InChI=1S/C19H23FN2O2S/c1-24-16-6-7-17(20)15(10-16)13-22-8-2-4-14(12-22)11-21-19(23)18-5-3-9-25-18/h3,5-7,9-10,14H,2,4,8,11-13H2,1H3,(H,21,23)
• InChIKey: QGFXOTQAOIKBGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0764143
• LogD (pH = 7.4): 2.7631729
• Log P: 3.198911
• 摩尔折射率: 98.3855 cm^3
• 极化性: 37.30889 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5