ethyl 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 534645
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O2/c1-3-25-19(24)14-7-6-10-23(12-14)13-15-11-22(2)21-18(15)16-8-4-5-9-17(16)20/h4-5,8-9,11,14H,3,6-7,10,12-13H2,1-2H3
• InChIKey: LWNBQAGVUMXSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6727014
• LogD (pH = 7.4): 2.4455564
• Log P: 3.2500005
• 摩尔折射率: 106.2303 cm^3
• 极化性: 37.633636 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4