3-(2,5-difluorobenzoyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 335626
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1F)C)C
• InChI: InChI=1S/C21H25F2N3O2/c1-13(2)9-16-11-19(25(3)24-16)21(28)26-8-4-5-14(12-26)20(27)17-10-15(22)6-7-18(17)23/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3
• InChIKey: KRFROIFXWYGZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: (2,5-difluorophenyl){1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.324615
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4511695
• LogD (pH = 7.4): 3.4512532
• Log P: 3.4512541
• 摩尔折射率: 114.5565 cm^3
• 极化性: 38.396877 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.68
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4