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

• ChemBase编号: 715477
• 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)CCC2CCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCC1CCCC1
• InChI: InChI=1S/C24H32N4O2/c1-18-6-2-5-9-21(18)24(30)26-22-12-15-25-28(22)20-13-16-27(17-14-20)23(29)11-10-19-7-3-4-8-19/h2,5-6,9,12,15,19-20H,3-4,7-8,10-11,13-14,16-17H2,1H3,(H,26,30)
• InChIKey: ARLLRSBTSDSMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-{1-[1-(3-cyclopentylpropanoyl)-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): 3.6514366
• LogD (pH = 7.4): 3.6515062
• Log P: 3.6515071
• 摩尔折射率: 130.289 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6