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

• ChemBase编号: 779076
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)c2cc(ncc2)CC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-4-18-13-17(9-10-21-18)20(24)23-12-11-22(14-16(23)3)19-8-6-5-7-15(19)2/h5-10,13,16H,4,11-12,14H2,1-3H3
• InChIKey: IPOYKSYQPSWQDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5353792
• LogD (pH = 7.4): 3.5534747
• Log P: 3.553708
• 摩尔折射率: 97.9999 cm^3
• 极化性: 36.850918 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: 2.32
• LOG S: -3.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3