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

• ChemBase编号: 785574
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-22-17(9-10-20-22)18(23)21-11-3-4-14(12-21)13-24-16-7-5-15(19)6-8-16/h5-10,14H,2-4,11-13H2,1H3
• InChIKey: FUEYSYOJDVNWDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.272964
• LogD (pH = 7.4): 2.2729778
• Log P: 2.272978
• 摩尔折射率: 101.3791 cm^3
• 极化性: 33.863403 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5