N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 778889
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC=CCC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C1CCC=CC1
• InChI: InChI=1S/C20H30N4O2/c1-20(2,3)19(26)22-17-9-12-21-24(17)16-10-13-23(14-11-16)18(25)15-7-5-4-6-8-15/h4-5,9,12,15-16H,6-8,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: REZXFSSUMHRTCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5328496
• LogD (pH = 7.4): 2.5329232
• Log P: 2.5329247
• 摩尔折射率: 114.8212 cm^3
• 极化性: 39.155212 Å^3
• 极化表面积: 67.23 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: 1.12
• LOG S: -4.91
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4