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

• ChemBase编号: 535212
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)n(ncc1)C
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H21F2N3O/c1-22-17(8-9-21-22)18(24)23-10-2-3-14(12-23)5-4-13-6-7-15(19)16(20)11-13/h6-9,11,14H,2-5,10,12H2,1H3
• InChIKey: ADYLEFFLGWJNBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.11
• LOG S: -5.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 100.0541 cm^3
• 极化性: 32.803925 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
• 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