N-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 750811
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H33N3O2/c1-20(29)25-23-11-9-22(10-12-23)18-26-15-16-27(24(19-26)13-17-28)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-12,24,28H,5,8,13-19H2,1H3,(H,25,29)
• InChIKey: SWWRZVGCCSCBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.343457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22159025
• LogD (pH = 7.4): 1.443466
• Log P: 2.8868003
• 摩尔折射率: 120.3103 cm^3
• 极化性: 46.100418 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -2.61
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 9