1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 368980
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C19H24FN3O/c1-14-12-18(22(2)21-14)19(24)23-11-3-4-16(13-23)6-5-15-7-9-17(20)10-8-15/h7-10,12,16H,3-6,11,13H2,1-2H3
• InChIKey: FPBIOXWIVDLUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-[2-(4-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1313314
• LogD (pH = 7.4): 3.1314502
• Log P: 3.1314518
• 摩尔折射率: 104.4292 cm^3
• 极化性: 34.842793 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4