1-[(2,6-dimethoxyphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 492319
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(OC)cccc2OC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C19H27N3O2/c1-4-14-11-20-21-19(14)15-7-6-10-22(12-15)13-16-17(23-2)8-5-9-18(16)24-3/h5,8-9,11,15H,4,6-7,10,12-13H2,1-3H3,(H,20,21)
• InChIKey: QKQLDOLCBHYAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethoxyphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[(2,6-dimethoxyphenyl)methyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(2,6-dimethoxybenzyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.4248085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23813806
• LogD (pH = 7.4): 2.00487
• Log P: 3.0162675
• 摩尔折射率: 97.498 cm^3
• 极化性: 37.13414 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.57
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3