3-(4-fluorophenoxymethyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 759173
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)n(ncc1)C
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H20FN3O2/c1-20-16(8-9-19-20)17(22)21-10-2-3-13(11-21)12-23-15-6-4-14(18)5-7-15/h4-9,13H,2-3,10-12H2,1H3
• InChIKey: ZNWHTKVNZAHWGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.9161551
• LogD (pH = 7.4): 1.9161699
• Log P: 1.91617
• 摩尔折射率: 96.6305 cm^3
• 极化性: 32.0312 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
• 质子受体: 3