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

• ChemBase编号: 400924
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2c3OCOc3ccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H28N4O3/c1-21(2,3)20(26)23-18-7-10-22-25(18)16-8-11-24(12-9-16)13-15-5-4-6-17-19(15)28-14-27-17/h4-7,10,16H,8-9,11-14H2,1-3H3,(H,23,26)
• InChIKey: LRTAZQBIDYVYEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55635524
• LogD (pH = 7.4): 2.3019013
• Log P: 2.9021564
• 摩尔折射率: 118.6107 cm^3
• 极化性: 41.37164 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5