N-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase编号: 837938
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H32N4O2/c1-18-8-6-7-11-21(18)23(29)26-22-12-15-25-28(22)20-13-16-27(17-14-20)24(30)19-9-4-2-3-5-10-19/h6-8,11-12,15,19-20H,2-5,9-10,13-14,16-17H2,1H3,(H,26,29)
• InChIKey: NCSOVNMJQNJHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC传统名: N-[2-(1-cycloheptanecarbonylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• 别名: N-{1-[1-(cycloheptylcarbonyl)-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): 3.9074018
• LogD (pH = 7.4): 3.9074736
• Log P: 3.9074745
• 摩尔折射率: 130.3149 cm^3
• 极化性: 45.202038 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: 2.58
• LOG S: -6.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4