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

• ChemBase编号: 489547
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(NC1CCC1)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(25-20-7-4-8-20)15-21-23(28)24-13-14-26(21)16-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h1-3,5-6,9-12,20-21H,4,7-8,13-16H2,(H,24,28)(H,25,27)
• InChIKey: JNPZVLNEJHAFSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.298951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4016296
• LogD (pH = 7.4): 2.4741402
• Log P: 2.5388787
• 摩尔折射率: 109.6318 cm^3
• 极化性: 44.038475 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: 3.7
• LOG S: -2.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6