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

• ChemBase编号: 481792
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-13-11-22-20(26)14-19-21(27)23-10-12-24(19)15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19,25H,10-15H2,(H,22,26)(H,23,27)
• InChIKey: KDAUEQLCNRICDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184245
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.27746546
• LogD (pH = 7.4): 0.861113
• Log P: 0.9386435
• 摩尔折射率: 104.1119 cm^3
• 极化性: 41.68123 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7