1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(3-fluorophenoxymethyl)piperidine

• ChemBase编号: 587522
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H22FN3O2/c1-13-9-17(21(2)20-13)18(23)22-8-4-5-14(11-22)12-24-16-7-3-6-15(19)10-16/h3,6-7,9-10,14H,4-5,8,11-12H2,1-2H3
• InChIKey: CVYDEDBTJKTAIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0474198
• LogD (pH = 7.4): 2.0475388
• Log P: 2.0475402
• 摩尔折射率: 101.222 cm^3
• 极化性: 33.786293 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: 1.28
• LOG S: -2.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4