2-(5-acetylthiophen-3-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 787848
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H19N3O2S/c1-11(20)15-7-12(10-22-15)8-16(21)19-6-2-3-13(9-19)14-4-5-17-18-14/h4-5,7,10,13H,2-3,6,8-9H2,1H3,(H,17,18)
• InChIKey: AWNIMJQOJGCNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1807503
• LogD (pH = 7.4): 1.1809075
• Log P: 1.1809099
• 摩尔折射率: 86.6026 cm^3
• 极化性: 32.532936 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.48
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4