N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 583257
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c(c1)C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c1-16-12-19(26-25-16)15-27(2)22(29)13-21-23(30)24-10-11-28(21)14-18-8-5-7-17-6-3-4-9-20(17)18/h3-9,12,21H,10-11,13-15H2,1-2H3,(H,24,30)(H,25,26)
• InChIKey: BTSQGMHRSYKPOJ-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-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.944766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.091560744
• LogD (pH = 7.4): 1.3312554
• Log P: 1.5043633
• 摩尔折射率: 116.9578 cm^3
• 极化性: 45.782917 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.85
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6