N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 730832
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)C(C)(C)C
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCC=C(C)C
• InChI: InChI=1S/C22H38N4O/c1-17(2)8-7-9-18(3)16-25-14-11-19(12-15-25)26-20(10-13-23-26)24-21(27)22(4,5)6/h8,10,13,18-19H,7,9,11-12,14-16H2,1-6H3,(H,24,27)
• InChIKey: SOMOJDXMDHWBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.022263
• LogD (pH = 7.4): 2.0976303
• Log P: 4.4584675
• 摩尔折射率: 125.778 cm^3
• 极化性: 43.808533 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8