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

• ChemBase编号: 672462
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-11-23-18(9-10-21-23)19(24)22-12-3-4-15(13-22)14-25-17-7-5-16(20)6-8-17/h5-10,15H,2-4,11-14H2,1H3
• InChIKey: TUMZTCUSBUYONH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7954865
• LogD (pH = 7.4): 2.7955003
• Log P: 2.7955003
• 摩尔折射率: 105.9031 cm^3
• 极化性: 35.697025 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6