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

• ChemBase编号: 364633
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C25H31N3O3/c29-24(27-17-19-10-14-31-15-11-19)16-23-25(30)26-12-13-28(23)18-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,19,23H,10-18H2,(H,26,30)(H,27,29)
• InChIKey: XZYPPXNXLYRWOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83442307
• LogD (pH = 7.4): 1.9730043
• Log P: 2.0505323
• 摩尔折射率: 121.1131 cm^3
• 极化性: 48.3987 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.04
• LOG S: -2.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7