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

• ChemBase编号: 546972
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H31N3O2/c1-19(28)24-22-9-7-21(8-10-22)17-25-14-15-26(23(18-25)12-16-27)13-11-20-5-3-2-4-6-20/h2-10,23,27H,11-18H2,1H3,(H,24,28)
• InChIKey: DTEXRXDZTXQYBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.559406
• LogD (pH = 7.4): 1.1570014
• Log P: 2.4422317
• 摩尔折射率: 115.7093 cm^3
• 极化性: 44.25482 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.2
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8