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

• ChemBase编号: 706991
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H31N3O2/c1-3-4-15-26(2)23(28)17-22-24(29)25-14-16-27(22)18-19-10-12-21(13-11-19)20-8-6-5-7-9-20/h5-13,22H,3-4,14-18H2,1-2H3,(H,25,29)
• InChIKey: FLBWYZYOOYJYLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4400625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9384685
• LogD (pH = 7.4): 3.0949113
• Log P: 3.1763206
• 摩尔折射率: 116.5899 cm^3
• 极化性: 46.62179 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8