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

• ChemBase编号: 521186
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1c[nH]nc1)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-29(13-11-20-16-27-28-17-20)24(31)15-23-25(32)26-12-14-30(23)18-19-7-9-22(10-8-19)21-5-3-2-4-6-21/h2-10,16-17,23H,11-15,18H2,1H3,(H,26,32)(H,27,28)
• InChIKey: KAMSTJJQSUSTOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -2.66

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.865653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9317467
• LogD (pH = 7.4): 2.0883212
• Log P: 2.16974
• 摩尔折射率: 125.7713 cm^3
• 极化性: 49.313007 Å^3
• 极化表面积: 81.33 Å^2