1-(3,5-dimethylphenyl)-4-(2-methylpyridin-4-yl)piperazin-2-one

• ChemBase编号: 720104
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)CN(c2cc(ncc2)C)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1nccc(c1)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H21N3O/c1-13-8-14(2)10-17(9-13)21-7-6-20(12-18(21)22)16-4-5-19-15(3)11-16/h4-5,8-11H,6-7,12H2,1-3H3
• InChIKey: UUJCTEKPECYACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(2-methylpyridin-4-yl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-methylpyridin-4-yl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(2-methyl-4-pyridinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.389761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1790432
• LogD (pH = 7.4): 1.3890723
• Log P: 2.6266565
• 摩尔折射率: 88.5124 cm^3
• 极化性: 33.287518 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2