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

• ChemBase编号: 503706
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H25N5O2/c1-15(2,3)14(22)18-13-4-7-17-20(13)11-5-8-19(9-6-11)10-12(16)21/h4,7,11H,5-6,8-10H2,1-3H3,(H2,16,21)(H,18,22)
• InChIKey: UJLQMLZVNNPXQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4419736
• LogD (pH = 7.4): 0.026556537
• Log P: 0.2254905
• 摩尔折射率: 96.138 cm^3
• 极化性: 32.38595 Å^3
• 极化表面积: 93.25 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: 0.22
• LOG S: -2.94
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5