3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-N-[(4-methylphenyl)methyl]aniline

• ChemBase编号: 342399
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCN(CC1)CCOCC)c1cc(NCc2ccc(cc2)C)ccc1
• Canonical SMILES: CCOCCN1CCN(CC1)C(=O)c1cccc(c1)NCc1ccc(cc1)C
• InChI: InChI=1S/C23H31N3O2/c1-3-28-16-15-25-11-13-26(14-12-25)23(27)21-5-4-6-22(17-21)24-18-20-9-7-19(2)8-10-20/h4-10,17,24H,3,11-16,18H2,1-2H3
• InChIKey: DPZKEQFISALOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-N-[(4-methylphenyl)methyl]aniline
• IUPAC传统名: 3-[4-(2-ethoxyethyl)piperazine-1-carbonyl]-N-[(4-methylphenyl)methyl]aniline
• 别名: (3-{[4-(2-ethoxyethyl)piperazin-1-yl]carbonyl}phenyl)(4-methylbenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7799717
• LogD (pH = 7.4): 3.0329695
• Log P: 3.1388628
• 摩尔折射率: 116.6196 cm^3
• 极化性: 43.726303 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.31
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8