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

• ChemBase编号: 848310
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H21F2N3O/c1-12-10-17(22-21-12)18(24)23-9-3-4-13(11-23)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,10,13H,3-4,7-9,11H2,1H3,(H,21,22)
• InChIKey: UQNXSLNNOFBTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.847528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.150294
• LogD (pH = 7.4): 3.1489666
• Log P: 3.1504776
• 摩尔折射率: 89.4296 cm^3
• 极化性: 32.809566 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4