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

• ChemBase编号: 414042
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(cc(c(c2)OC)OC)Cl)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2[nH]ncc2CC)c(cc1OC)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-4-13-10-21-22-19(13)14-6-5-7-23(11-14)12-15-8-17(24-2)18(25-3)9-16(15)20/h8-10,14H,4-7,11-12H2,1-3H3,(H,21,22)
• InChIKey: QHCOIVSBTHFVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(2-chloro-4,5-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): 1.2298888
• LogD (pH = 7.4): 2.9834535
• Log P: 3.6203122
• 摩尔折射率: 102.3028 cm^3
• 极化性: 39.005928 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: 3.78
• LOG S: -3.92
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3