1-[(4-methylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 530642
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(c2cc(C(=O)N3CCCC3)ccn2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N4O2/c1-17-4-6-18(7-5-17)15-26-13-12-25(16-21(26)27)20-14-19(8-9-23-20)22(28)24-10-2-3-11-24/h4-9,14H,2-3,10-13,15-16H2,1H3
• InChIKey: QLIQNMMSXKQFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.46439
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3017309
• LogD (pH = 7.4): 2.3460298
• Log P: 2.346627
• 摩尔折射率: 110.441 cm^3
• 极化性: 41.084343 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: 0.74
• LOG S: -2.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4