N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 350810
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: C1(CC(=O)N(Cc2cn(nc2)C)CCOC)N(C(C)C)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H29N5O3/c1-13(2)22-6-5-18-17(24)15(22)9-16(23)21(7-8-25-4)12-14-10-19-20(3)11-14/h10-11,13,15H,5-9,12H2,1-4H3,(H,18,24)
• InChIKey: WVMRMPNULSJFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.969833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0864813
• LogD (pH = 7.4): -0.76822954
• Log P: -0.64053625
• 摩尔折射率: 106.6944 cm^3
• 极化性: 36.78089 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8