3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 865819
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C22H29FN4O2/c1-4-27-20(13-16(3)25-27)22(29)26-11-5-6-17(14-26)7-10-21(28)24-19-9-8-18(23)12-15(19)2/h8-9,12-13,17H,4-7,10-11,14H2,1-3H3,(H,24,28)
• InChIKey: OIMRPSWJOYIWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9818246
• LogD (pH = 7.4): 2.9819357
• Log P: 2.9819374
• 摩尔折射率: 124.0667 cm^3
• 极化性: 41.589108 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: 2.46
• LOG S: -6.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5