4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 433561
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H26N6O2/c1-23-9-7-21-18(23)15-24-10-12-25(13-11-24)20(28)22-16-4-2-5-17(14-16)26-8-3-6-19(26)27/h2,4-5,7,9,14H,3,6,8,10-13,15H2,1H3,(H,22,28)
• InChIKey: FOILMFKHWLOEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1-methylimidazol-2-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.116881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20265292
• LogD (pH = 7.4): 0.3823769
• Log P: 0.40350738
• 摩尔折射率: 108.1065 cm^3
• 极化性: 40.52277 Å^3
• 极化表面积: 73.71 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.36
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4