N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)propanamide

• ChemBase编号: 341776
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)CCOC)C(N1CCN(CC1)C)C
• Canonical SMILES: COCCN(C(=O)C(N1CCN(CC1)C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C20H33N3O2/c1-5-18-6-8-19(9-7-18)16-23(14-15-25-4)20(24)17(2)22-12-10-21(3)11-13-22/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: WJFSCFGKFIDAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)propanamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)propanamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-2-(4-methylpiperazin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20245838
• LogD (pH = 7.4): 1.9006035
• Log P: 2.3599339
• 摩尔折射率: 103.5306 cm^3
• 极化性: 40.2596 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8