1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine

• ChemBase编号: 500095
• 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(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1)F
• InChI: InChI=1S/C21H25F2N3O/c1-13-19(20(25-24-13)15-8-9-15)21(27)26-11-3-4-14(12-26)7-10-16-17(22)5-2-6-18(16)23/h2,5-6,14-15H,3-4,7-12H2,1H3,(H,24,25)
• InChIKey: ZEJHQACLWLPRBS-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-(2,6-difluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(2,6-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: 37.507256 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