N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 692340
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C23H33N5O2/c1-3-8-19-15-20(26-25-19)17-27(2)22(29)16-21-23(30)24-12-14-28(21)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,15,21H,3,7-8,11-14,16-17H2,1-2H3,(H,24,30)(H,25,26)
• InChIKey: NZUIQMZZPMQVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.892171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6364481
• LogD (pH = 7.4): 2.047874
• Log P: 2.2152076
• 摩尔折射率: 118.9886 cm^3
• 极化性: 45.56948 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.38
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8