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

• ChemBase编号: 580399
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-22-11-9-17(20-22)18(23)21-10-3-4-14(12-21)13-24-16-7-5-15(19)6-8-16/h5-9,11,14H,2-4,10,12-13H2,1H3
• InChIKey: MZVCZXBGQIUWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-3-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): 2.738826
• LogD (pH = 7.4): 2.7388272
• Log P: 2.7388272
• 摩尔折射率: 101.1296 cm^3
• 极化性: 33.86582 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