N-{1-[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 712334
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(COC)(C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COCC(C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)(C)C
• InChI: InChI=1S/C19H32N4O3/c1-18(2,3)16(24)21-15-7-10-20-23(15)14-8-11-22(12-9-14)17(25)19(4,5)13-26-6/h7,10,14H,8-9,11-13H2,1-6H3,(H,21,24)
• InChIKey: YYGRPOWLMSIIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(3-methoxy-2,2-dimethylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.9431616
• LogD (pH = 7.4): 1.9432346
• Log P: 1.9432359
• 摩尔折射率: 112.7307 cm^3
• 极化性: 38.993572 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.3784485
• 质子受体: 4