1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 618423
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)Cc2cnccc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C19H23N3O/c1-15-6-3-4-8-18(15)21-10-11-22(16(2)14-21)19(23)12-17-7-5-9-20-13-17/h3-9,13,16H,10-12,14H2,1-2H3
• InChIKey: SPDNWKUARWVMMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 2-methyl-4-(2-methylphenyl)-1-(3-pyridinylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6124437
• LogD (pH = 7.4): 2.7007127
• Log P: 2.7019675
• 摩尔折射率: 92.8329 cm^3
• 极化性: 35.302406 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: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3