N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 849371
• 分子式: C24H26F2N4O
• 平均质量: 424.4862464
• 单一同位素质量: 424.20746791
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H26F2N4O/c25-20-10-8-18(9-11-20)24-19(14-27-29-24)16-30-13-3-4-17(15-30)7-12-23(31)28-22-6-2-1-5-21(22)26/h1-2,5-6,8-11,14,17H,3-4,7,12-13,15-16H2,(H,27,29)(H,28,31)
• InChIKey: HLOQOBUYSNJOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2-fluorophenyl)-3-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.973437
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.645491
• LogD (pH = 7.4): 3.3074849
• Log P: 4.7558427
• 摩尔折射率: 119.2434 cm^3
• 极化性: 45.542957 Å^3
• 极化表面积: 61.02 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: 4.04
• LOG S: -5.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7