1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 840850
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(c1sc(cc1)C(=O)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C17H21N3O2S/c1-13(21)15-6-7-16(23-15)17(22)20-11-3-2-5-14(20)8-12-19-10-4-9-18-19/h4,6-7,9-10,14H,2-3,5,8,11-12H2,1H3
• InChIKey: LCBYPRMKSWPJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.685933
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0737443
• LogD (pH = 7.4): 2.0738788
• Log P: 2.0738804
• 摩尔折射率: 101.6766 cm^3
• 极化性: 34.177124 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.59
• LOG S: -2.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5