2-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 352215
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-20-9-8-17(15-5-2-1-3-6-15)18(20)13-21(26)24-12-4-7-16(14-24)19-10-11-22-23-19/h1-3,5-6,10-11,16H,4,7-9,12-14H2,(H,22,23)
• InChIKey: OGUOTRMWINVBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-oxo-2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 13.5487795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1764522
• LogD (pH = 7.4): 2.1766095
• Log P: 2.176612
• 摩尔折射率: 101.6845 cm^3
• 极化性: 38.480225 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: 2.79
• LOG S: -4.13
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4