2,2,3-trimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)but-3-enamide

• ChemBase编号: 460284
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)C(C(=C)C)(C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)CNC(=O)C(C(=C)C)(C)C
• InChI: InChI=1S/C18H30N4O/c1-13(2)18(4,5)17(23)19-10-15-7-6-8-22(11-15)12-16-9-14(3)20-21-16/h9,15H,1,6-8,10-12H2,2-5H3,(H,19,23)(H,20,21)
• InChIKey: CPHGFYLJGIHNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,3-trimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)but-3-enamide
• IUPAC传统名: 2,2,3-trimethyl-N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)but-3-enamide
• 别名: 2,2,3-trimethyl-N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)but-3-enamide

理论计算性质

JChem

• Acid pKa: 14.582444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2463014
• LogD (pH = 7.4): 1.4734701
• Log P: 1.9858581
• 摩尔折射率: 94.9314 cm^3
• 极化性: 36.442024 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: 1.84
• LOG S: -3.09
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6