1-(2-ethylpyridine-4-carbonyl)-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 733860
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(N1CCN(Cc2c(C)cccc2)CC1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-3-19-14-17(8-9-21-19)20(24)23-12-10-22(11-13-23)15-18-7-5-4-6-16(18)2/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: ZTCVXDFWMFEADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyridine-4-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(2-ethylpyridine-4-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-(2-ethylisonicotinoyl)-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3484457
• LogD (pH = 7.4): 2.7907681
• Log P: 2.970486
• 摩尔折射率: 97.6952 cm^3
• 极化性: 37.24035 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4