3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 660958
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H27FN4O2/c23-18-6-2-1-5-17(18)13-24-21(28)10-7-15-4-3-11-27(14-15)22(29)20-12-19(25-26-20)16-8-9-16/h1-2,5-6,12,15-16H,3-4,7-11,13-14H2,(H,24,28)(H,25,26)
• InChIKey: OSFJIMYONFKLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.687304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4746156
• LogD (pH = 7.4): 2.472551
• Log P: 2.4747329
• 摩尔折射率: 109.5143 cm^3
• 极化性: 41.03087 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7