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

• ChemBase编号: 794989
• 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)n(ncc1)C
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1ccnn1C)F
• InChI: InChI=1S/C18H21F2N3O/c1-22-17(9-10-21-22)18(24)23-11-3-4-13(12-23)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,9-10,13H,3-4,7-8,11-12H2,1H3
• InChIKey: FIRBLPDOWQUWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-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): 3.1427686
• LogD (pH = 7.4): 3.1427834
• Log P: 3.1427836
• 摩尔折射率: 100.0541 cm^3
• 极化性: 32.809063 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: 3.18
• LOG S: -5.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4