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

• ChemBase编号: 690647
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC=CCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCC=CC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H28N4O2/c1-17-7-5-6-10-20(17)22(28)25-21-11-14-24-27(21)19-12-15-26(16-13-19)23(29)18-8-3-2-4-9-18/h2-3,5-7,10-11,14,18-19H,4,8-9,12-13,15-16H2,1H3,(H,25,28)
• InChIKey: ZZXKBTYAJZPUOY-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-methylbenzamide
• IUPAC传统名: N-{2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1009126
• LogD (pH = 7.4): 3.1009831
• Log P: 3.100984
• 摩尔折射率: 126.8305 cm^3
• 极化性: 43.11913 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: 1.54
• LOG S: -5.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4