4-(4-ethylpiperazine-1-carbonyl)-N-[(4-methylphenyl)methyl]aniline

• ChemBase编号: 561613
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(NCc2ccc(cc2)C)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O/c1-3-23-12-14-24(15-13-23)21(25)19-8-10-20(11-9-19)22-16-18-6-4-17(2)5-7-18/h4-11,22H,3,12-16H2,1-2H3
• InChIKey: PBEWBWNMCACALL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethylpiperazine-1-carbonyl)-N-[(4-methylphenyl)methyl]aniline
• IUPAC传统名: 4-(4-ethylpiperazine-1-carbonyl)-N-[(4-methylphenyl)methyl]aniline
• 别名: 4-[(4-ethylpiperazin-1-yl)carbonyl]-N-(4-methylbenzyl)aniline

理论计算性质

JChem

• Acid pKa: 19.648985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4955928
• LogD (pH = 7.4): 2.9783368
• Log P: 3.1858385
• 摩尔折射率: 105.5761 cm^3
• 极化性: 39.361855 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.96
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5