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

• ChemBase编号: 638439
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H29FN4O2/c1-32-21-11-9-19(10-12-21)25-20(15-27-29-25)17-30-14-4-5-18(16-30)8-13-24(31)28-23-7-3-2-6-22(23)26/h2-3,6-7,9-12,15,18H,4-5,8,13-14,16-17H2,1H3,(H,27,29)(H,28,31)
• InChIKey: FDNPSDRURSERLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.973557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3120878
• LogD (pH = 7.4): 2.9523284
• Log P: 4.455469
• 摩尔折射率: 125.4902 cm^3
• 极化性: 48.407948 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.12
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7