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

• ChemBase编号: 328680
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cn(nc1C)CC)Cc1ccccc1F
• InChI: InChI=1S/C22H30FN3O2/c1-4-26-15-19(17(3)24-26)14-25-12-8-11-22(16-25,21(27)28-5-2)13-18-9-6-7-10-20(18)23/h6-7,9-10,15H,4-5,8,11-14,16H2,1-3H3
• InChIKey: SDXZDBDHTHHPBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2290239
• LogD (pH = 7.4): 3.003027
• Log P: 3.8394897
• 摩尔折射率: 120.0032 cm^3
• 极化性: 41.72589 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5