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

• ChemBase编号: 710743
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2ccc(NC(=O)C)cc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-17(26)22-21-8-6-18(7-9-21)14-23-10-12-24(13-11-23)15-19-4-2-3-5-20(19)16-25/h2-9,25H,10-16H2,1H3,(H,22,26)
• InChIKey: AYTZNMXGOMHLST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5904154
• LogD (pH = 7.4): 1.1812582
• Log P: 1.9565959
• 摩尔折射率: 106.9423 cm^3
• 极化性: 40.634586 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.57
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6