3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-phenylpyrrolidin-2-one

• ChemBase编号: 390503
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C1(=O)C(C(=O)N2CCN(Cc3n(ccn3)C)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O2/c1-22-10-8-21-18(22)15-23-11-13-24(14-12-23)19(26)17-7-9-25(20(17)27)16-5-3-2-4-6-16/h2-6,8,10,17H,7,9,11-15H2,1H3
• InChIKey: JOGRJKDXIPSEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1-phenylpyrrolidin-2-one
• IUPAC传统名: 3-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-1-phenylpyrrolidin-2-one
• 别名: 3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.061343
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17914464
• LogD (pH = 7.4): 0.40594664
• Log P: 0.4270788
• 摩尔折射率: 102.6807 cm^3
• 极化性: 39.392357 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.07
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4