2-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 569467
• 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)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-24-14-11-23-22(24)17-9-12-25(13-10-17)21(27)15-19-18(7-8-20(19)26)16-5-3-2-4-6-16/h2-6,11,14,17H,7-10,12-13,15H2,1H3
• InChIKey: KUXQMSUIRRRHDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-{2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenylcyclopent-2-en-1-one
• 别名: 2-{2-[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-2-cyclopenten-1-one

理论计算性质

JChem

• Acid pKa: 17.182032
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5197171
• LogD (pH = 7.4): 2.182974
• Log P: 2.2156074
• 摩尔折射率: 105.4442 cm^3
• 极化性: 40.247856 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: 2.28
• LOG S: -3.8
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4