1-(2-methyl-4-phenylpyridine-3-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 484642
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: Cc1nccc(c1C(=O)N1CCN(CC1)c1ncccc1C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-17-7-6-11-25-22(17)26-13-15-27(16-14-26)23(28)21-18(2)24-12-10-20(21)19-8-4-3-5-9-19/h3-12H,13-16H2,1-2H3
• InChIKey: TWCZIGWNVGFGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-phenylpyridine-3-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(2-methyl-4-phenylpyridine-3-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.195768
• LogD (pH = 7.4): 3.3440216
• Log P: 3.4606075
• 摩尔折射率: 112.247 cm^3
• 极化性: 43.24486 Å^3
• 极化表面积: 49.33 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: 2.04
• LOG S: -3.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3