N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 588305
• 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(Cc1n[nH]c(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c(c1)C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H29N5O2/c1-18-14-22(28-27-18)17-29(2)24(31)15-23-25(32)26-12-13-30(23)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,14,23H,12-13,15-17H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: OELWJOHRESWVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• 别名: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.867744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9732342
• LogD (pH = 7.4): 2.0892344
• Log P: 2.162112
• 摩尔折射率: 125.6438 cm^3
• 极化性: 49.231617 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -2.79
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7