1-[4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 769670
• 分子式: C21H22FN3OS
• 平均质量: 383.4822832
• 单一同位素质量: 383.14676156
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H22FN3OS/c1-14(26)20-9-15(13-27-20)12-25-7-5-16(6-8-25)21-19(11-23-24-21)17-3-2-4-18(22)10-17/h2-4,9-11,13,16H,5-8,12H2,1H3,(H,23,24)
• InChIKey: HWFJAZUMZHYSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.244003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4896245
• LogD (pH = 7.4): 3.169771
• Log P: 3.5925193
• 摩尔折射率: 107.6735 cm^3
• 极化性: 41.49346 Å^3
• 极化表面积: 48.99 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: 2.95
• LOG S: -3.51
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5