5-methyl-1-(4-methylphenyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 662825
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc(ccc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)Cc1cccc(n1)C
• InChI: InChI=1S/C19H23N3O/c1-14-7-9-18(10-8-14)22-11-16(3)21(13-19(22)23)12-17-6-4-5-15(2)20-17/h4-10,16H,11-13H2,1-3H3
• InChIKey: UAJMSEAAICEBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.524868
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.203207
• LogD (pH = 7.4): 2.4406106
• Log P: 2.444635
• 摩尔折射率: 91.4819 cm^3
• 极化性: 35.603996 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3