1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[2-(2,4-difluorophenyl)ethyl]piperidine

• ChemBase编号: 715185
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C21H25F2N3O/c1-13-19(20(25-24-13)16-6-7-16)21(27)26-10-2-3-14(12-26)4-5-15-8-9-17(22)11-18(15)23/h8-9,11,14,16H,2-7,10,12H2,1H3,(H,24,25)
• InChIKey: ULBGDYIDZJBFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[2-(2,4-difluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-3-[2-(2,4-difluorophenyl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(2,4-difluorophenyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.861506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8533087
• LogD (pH = 7.4): 3.8537862
• Log P: 3.8538072
• 摩尔折射率: 101.8952 cm^3
• 极化性: 37.50552 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5