2-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 570760
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-24-13-11-23-22(24)17-8-5-12-25(15-17)21(27)14-19-18(9-10-20(19)26)16-6-3-2-4-7-16/h2-4,6-7,11,13,17H,5,8-10,12,14-15H2,1H3
• InChIKey: KLQAREIPBYEIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 17.175457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6891308
• LogD (pH = 7.4): 2.3407302
• Log P: 2.371515
• 摩尔折射率: 105.2902 cm^3
• 极化性: 40.247765 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: 2.33
• LOG S: -3.84
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4