N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 842472
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1cnn(c1)C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H29N5O2/c1-27(12-10-18-15-26-28(2)16-18)23(30)14-22-24(31)25-11-13-29(22)17-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,15-16,22H,10-14,17H2,1-2H3,(H,25,31)
• InChIKey: QDHNBYXAIDPONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.164368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008982687
• LogD (pH = 7.4): 1.4452775
• Log P: 1.6356674
• 摩尔折射率: 132.3013 cm^3
• 极化性: 47.625904 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.92
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7