1-(2-methylphenyl)-4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 635132
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)CN(C(=O)C(N2CCCC2)c2cnccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-17-7-2-3-9-19(17)26-14-13-25(16-20(26)27)22(28)21(24-11-4-5-12-24)18-8-6-10-23-15-18/h2-3,6-10,15,21H,4-5,11-14,16H2,1H3
• InChIKey: GNVCPHQEFQCURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-[3-pyridinyl(1-pyrrolidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.298981
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.041502178
• LogD (pH = 7.4): 1.4057329
• Log P: 1.5513644
• 摩尔折射率: 107.9803 cm^3
• 极化性: 41.672447 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4