N-{[(3S,4S)-1-(1-ethenyl-1H-pyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-2-methylpropanamide

• ChemBase编号: 776276
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)C(C)C)CC2)O)cn(nc1)C=C
• Canonical SMILES: C=Cn1ncc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)C(C)C
• InChI: InChI=1S/C16H24N4O3/c1-4-20-9-13(8-18-20)16(23)19-6-5-12(14(21)10-19)7-17-15(22)11(2)3/h4,8-9,11-12,14,21H,1,5-7,10H2,2-3H3,(H,17,22)/t12-,14+/m0/s1
• InChIKey: NORRRORWOZMFJW-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-1-(1-ethenyl-1H-pyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-{[(3S,4S)-1-(1-ethenylpyrazole-4-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-2-methylpropanamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(1-vinyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.446251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09543352
• LogD (pH = 7.4): -0.09542703
• Log P: -0.09542691
• 摩尔折射率: 97.6331 cm^3
• 极化性: 33.049377 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.39
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5