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

• ChemBase编号: 608455
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CCCCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-2-3-13-24-22(27)16-21-23(28)25-14-15-26(21)17-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,21H,2-3,13-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: USIPALWADDRLKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7365352
• LogD (pH = 7.4): 2.875118
• Log P: 2.9526446
• 摩尔折射率: 111.6932 cm^3
• 极化性: 44.775856 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8