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

• ChemBase编号: 658468
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C19H23F2N3O/c1-13-10-18(23(2)22-13)19(25)24-9-3-4-14(12-24)5-6-15-7-8-16(20)11-17(15)21/h7-8,10-11,14H,3-6,9,12H2,1-2H3
• InChIKey: HKVFQGATCHFEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2740333
• LogD (pH = 7.4): 3.2741523
• Log P: 3.2741537
• 摩尔折射率: 104.6456 cm^3
• 极化性: 34.5596 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4