3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 492799
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: c1(scc(c1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25FN2O2S/c1-15(25)20-11-17(14-27-20)13-24-10-4-5-16(12-24)8-9-21(26)23-19-7-3-2-6-18(19)22/h2-3,6-7,11,14,16H,4-5,8-10,12-13H2,1H3,(H,23,26)
• InChIKey: DWSQYTANHDKUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.973925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7859712
• LogD (pH = 7.4): 3.4100184
• Log P: 3.74641
• 摩尔折射率: 107.8681 cm^3
• 极化性: 40.56324 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.52
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7