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

• ChemBase编号: 425067
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)CO
• InChI: InChI=1S/C22H27N3O4/c26-14-19(15-27)24-21(28)12-20-22(29)23-10-11-25(20)13-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19-20,26-27H,10-15H2,(H,23,29)(H,24,28)
• InChIKey: IYABEGAMCWLXEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.3083086
• 摩尔折射率: 110.0744 cm^3
• 极化性: 44.134796 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.519339
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.8289398
• LogD (pH = 7.4): 0.24356703

Provided by Chembridge

• Log P: 0.36
• LOG S: -2.4
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 4