1-[(4-methylphenyl)methyl]-4-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 778983
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: C1(C(=O)N2CCN(c3nccc(c3)C)CC2)CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)N1CCN(CC1)c1nccc(c1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-3-5-19(6-4-17)15-27-16-20(14-22(27)28)23(29)26-11-9-25(10-12-26)21-13-18(2)7-8-24-21/h3-8,13,20H,9-12,14-16H2,1-2H3
• InChIKey: ZDQTUQINWQILHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[4-(4-methylpyridin-2-yl)piperazin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2365559
• LogD (pH = 7.4): 2.32309
• Log P: 2.529469
• 摩尔折射率: 114.2563 cm^3
• 极化性: 43.06377 Å^3
• 极化表面积: 56.75 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: 2.93
• LOG S: -4.56
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4