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

• ChemBase编号: 529059
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C23H29N3O3/c1-2-25(14-15-27)22(28)16-21-23(29)24-12-13-26(21)17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,21,27H,2,12-17H2,1H3,(H,24,29)
• InChIKey: GRJATVXTFAGHLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3513895
• LogD (pH = 7.4): 1.4496763
• Log P: 1.5191276
• 摩尔折射率: 113.7572 cm^3
• 极化性: 45.369774 Å^3
• 极化表面积: 72.88 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: 1.22
• LOG S: -3.12
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8