3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 494971
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H27FN4O2/c23-18-8-2-1-6-16(18)13-24-20(28)11-10-15-5-4-12-27(14-15)22(29)21-17-7-3-9-19(17)25-26-21/h1-2,6,8,15H,3-5,7,9-14H2,(H,24,28)(H,25,26)
• InChIKey: IOPAFDUVZADBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• 别名: N-(2-fluorobenzyl)-3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.852953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8011909
• LogD (pH = 7.4): 2.8011947
• Log P: 2.801195
• 摩尔折射率: 110.1868 cm^3
• 极化性: 40.959255 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -6.12
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6