1-[3-(thiophene-2-carbonyl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 559752
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-13(2)19-21(14(12)3)11-17(22)20-8-4-6-15(10-20)18(23)16-7-5-9-24-16/h5,7,9,15H,4,6,8,10-11H2,1-3H3
• InChIKey: WLOUHBOMWGEIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(thiophene-2-carbonyl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(thiophene-2-carbonyl)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 2-thienyl{1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.251843
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2577422
• LogD (pH = 7.4): 2.2599618
• Log P: 2.2599902
• 摩尔折射率: 106.3789 cm^3
• 极化性: 35.97571 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4