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

• ChemBase编号: 564431
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C26H33N3O3/c1-28(18-21-11-15-32-16-12-21)25(30)17-24-26(31)27-13-14-29(24)19-20-7-9-23(10-8-20)22-5-3-2-4-6-22/h2-10,21,24H,11-19H2,1H3,(H,27,31)
• InChIKey: LUIZBGHMMRKFLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0363562
• LogD (pH = 7.4): 2.1927977
• Log P: 2.2742085
• 摩尔折射率: 126.0098 cm^3
• 极化性: 50.243313 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.42
• LOG S: -1.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7