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

• ChemBase编号: 466997
• 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(F)cccc2F)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F)C
• InChI: InChI=1S/C19H23F2N3O/c1-13-11-18(23(2)22-13)19(25)24-10-4-5-14(12-24)8-9-15-16(20)6-3-7-17(15)21/h3,6-7,11,14H,4-5,8-10,12H2,1-2H3
• InChIKey: RDPNNXHIWNTJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2,6-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: 34.561333 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: -5.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4