1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 356512
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C20H21N3OS/c24-19(11-15-8-10-25-14-15)23-9-4-7-17(13-23)20-18(12-21-22-20)16-5-2-1-3-6-16/h1-3,5-6,8,10,12,14,17H,4,7,9,11,13H2,(H,21,22)
• InChIKey: NKEOBAWBIWDKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-(4-phenyl-1H-pyrazol-5-yl)-1-(3-thienylacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.236498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1379824
• LogD (pH = 7.4): 3.1380475
• Log P: 3.1380482
• 摩尔折射率: 101.5519 cm^3
• 极化性: 39.70205 Å^3
• 极化表面积: 48.99 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: 4.61
• LOG S: -5.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4