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

• ChemBase编号: 382315
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(NC1CCCCC1)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c29-24(27-22-9-5-2-6-10-22)17-23-25(30)26-15-16-28(23)18-19-11-13-21(14-12-19)20-7-3-1-4-8-20/h1,3-4,7-8,11-14,22-23H,2,5-6,9-10,15-18H2,(H,26,30)(H,27,29)
• InChIKey: NLBBSQAKGLJCOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.37088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.290767
• LogD (pH = 7.4): 3.3632789
• Log P: 3.4280162
• 摩尔折射率: 118.8338 cm^3
• 极化性: 47.729824 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.82
• LOG S: -3.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6