3-(4-fluorophenoxymethyl)-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 539544
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(nn(cc1)C)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C17H20FN3O2/c1-20-10-8-16(19-20)17(22)21-9-2-3-13(11-21)12-23-15-6-4-14(18)5-7-15/h4-8,10,13H,2-3,9,11-12H2,1H3
• InChIKey: HYFKMYOJANNDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-(1-methylpyrazole-3-carbonyl)piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3820179
• LogD (pH = 7.4): 2.3820193
• Log P: 2.3820193
• 摩尔折射率: 96.381 cm^3
• 极化性: 32.033607 Å^3
• 极化表面积: 47.36 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: 0.84
• LOG S: -2.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4