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

• ChemBase编号: 319722
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C22H29FN4O2/c1-4-18-13-20(26(3)25-18)22(29)27-11-5-6-16(14-27)7-10-21(28)24-19-9-8-17(23)12-15(19)2/h8-9,12-13,16H,4-7,10-11,14H2,1-3H3,(H,24,28)
• InChIKey: PQOOQHWBYLSZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(3-ethyl-1-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): 3.3255708
• LogD (pH = 7.4): 3.325664
• Log P: 3.3256652
• 摩尔折射率: 123.945 cm^3
• 极化性: 41.588917 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: -6.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5