N-[1-(1-cyclohexylpiperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase编号: 604914
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-19(2,3)18(24)21-17-9-12-20-23(17)16-10-13-22(14-11-16)15-7-5-4-6-8-15/h9,12,15-16H,4-8,10-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: DNYIKZLOOJRLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclohexylpiperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(1-cyclohexylpiperidin-4-yl)pyrazol-3-yl]-2,2-dimethylpropanamide
• 别名: N-[1-(1-cyclohexyl-4-piperidinyl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0979074
• LogD (pH = 7.4): 0.87857515
• Log P: 3.3537204
• 摩尔折射率: 109.2454 cm^3
• 极化性: 37.78753 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4