N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 613714
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1([nH]nc(c1)CN1CCC(CNC(=O)C=C(C)C)CC1)C(C)(C)C
• Canonical SMILES: CC(=CC(=O)NCC1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)10-18(24)20-12-15-6-8-23(9-7-15)13-16-11-17(22-21-16)19(3,4)5/h10-11,15H,6-9,12-13H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: DWFJOEZSTYMHKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 13.908703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89066756
• LogD (pH = 7.4): 2.4092157
• Log P: 2.6422703
• 摩尔折射率: 100.5561 cm^3
• 极化性: 38.285072 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: 2.48
• LOG S: -3.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6