N-{1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 429241
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CCCCC2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C17H24N4O2/c1-13(22)19-16-7-10-18-21(16)15-8-11-20(12-9-15)17(23)14-5-3-2-4-6-14/h5,7,10,15H,2-4,6,8-9,11-12H2,1H3,(H,19,22)
• InChIKey: XOYPLCSIZYINHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.613112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9456203
• LogD (pH = 7.4): 0.9456964
• Log P: 0.9456976
• 摩尔折射率: 100.8781 cm^3
• 极化性: 33.640858 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3