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

• ChemBase编号: 622166
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1cc(n(n1)C)C
• InChI: InChI=1S/C19H24FN3O/c1-14-11-18(21-22(14)2)19(24)23-10-4-6-16(13-23)9-8-15-5-3-7-17(20)12-15/h3,5,7,11-12,16H,4,6,8-10,13H2,1-2H3
• InChIKey: SJDSXZSQYLILSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-[2-(3-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-3-[2-(3-fluorophenyl)ethyl]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-3-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): 3.6654882
• LogD (pH = 7.4): 3.665492
• Log P: 3.665492
• 摩尔折射率: 104.7379 cm^3
• 极化性: 34.84694 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4