2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 794965
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H30N4O/c1-12(2)10-21-7-5-6-15(11-21)9-18-17(22)8-16-13(3)19-20-14(16)4/h12,15H,5-11H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: RFIMKEALVLGLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-isobutylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.046937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0057485
• LogD (pH = 7.4): -0.9423943
• Log P: 1.4361098
• 摩尔折射率: 91.4276 cm^3
• 极化性: 34.761227 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.97
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6