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

• ChemBase编号: 669143
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-17(28)24-21-8-4-18(5-9-21)14-25-11-12-26(22(16-25)10-13-27)15-19-2-6-20(23)7-3-19/h2-9,22,27H,10-16H2,1H3,(H,24,28)
• InChIKey: XEGZQQJQKKAJME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2312111
• LogD (pH = 7.4): 1.539043
• Log P: 2.2962723
• 摩尔折射率: 111.1707 cm^3
• 极化性: 42.121418 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -1.99
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7