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

• ChemBase编号: 777838
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O/c1-2-23-14-17(12-21-23)19(24)22-10-4-6-16(13-22)9-8-15-5-3-7-18(20)11-15/h3,5,7,11-12,14,16H,2,4,6,8-10,13H2,1H3
• InChIKey: MFRWJTPFCRLTHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4368756
• LogD (pH = 7.4): 3.4368882
• Log P: 3.4368885
• 摩尔折射率: 104.7088 cm^3
• 极化性: 34.920055 Å^3
• 极化表面积: 38.13 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: 3.57
• LOG S: -5.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4