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

• ChemBase编号: 458545
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: N1(C(=O)Cc2cscc2)CCC(c2n[nH]cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc[nH]n1)Cc1ccsc1
• InChI: InChI=1S/C14H17N3OS/c18-14(9-11-4-8-19-10-11)17-6-2-12(3-7-17)13-1-5-15-16-13/h1,4-5,8,10,12H,2-3,6-7,9H2,(H,15,16)
• InChIKey: WTZMSFVFLAHMLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.357473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7370106
• LogD (pH = 7.4): 1.7371007
• Log P: 1.7371019
• 摩尔折射率: 76.1621 cm^3
• 极化性: 28.76157 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.71
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3