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

• ChemBase编号: 409342
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(C2CN(Cc3c(OC)cccc3OC)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)c1[nH]ncc1CC(C)C)OC
• InChI: InChI=1S/C21H31N3O2/c1-15(2)11-17-12-22-23-21(17)16-7-6-10-24(13-16)14-18-19(25-3)8-5-9-20(18)26-4/h5,8-9,12,15-16H,6-7,10-11,13-14H2,1-4H3,(H,22,23)
• InChIKey: UEOIJBWJXKOHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.367632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9723242
• LogD (pH = 7.4): 2.7393408
• Log P: 3.7478552
• 摩尔折射率: 106.6476 cm^3
• 极化性: 40.819717 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.19
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4