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

• ChemBase编号: 344860
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C25H29N5O2/c31-24(26-12-4-15-30-16-5-13-28-30)18-23-25(32)27-14-17-29(23)19-20-8-10-22(11-9-20)21-6-2-1-3-7-21/h1-3,5-11,13,16,23H,4,12,14-15,17-19H2,(H,26,31)(H,27,32)
• InChIKey: QKOOHIRIVXXFBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.124471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7020407
• LogD (pH = 7.4): 1.8407527
• Log P: 1.9182862
• 摩尔折射率: 135.6774 cm^3
• 极化性: 49.314457 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.36
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 9