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

• ChemBase编号: 683780
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C24H27N5O2/c30-23(25-13-16-29-14-4-11-27-29)17-22-24(31)26-12-15-28(22)18-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h1-11,14,22H,12-13,15-18H2,(H,25,30)(H,26,31)
• InChIKey: KUFPDEGQMJOQSP-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-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.981571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6420846
• LogD (pH = 7.4): 1.7807887
• Log P: 1.8583264
• 摩尔折射率: 130.812 cm^3
• 极化性: 47.46988 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -2.97
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8