2-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 573716
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)Oc1ncccn1)Cl)C
• InChI: InChI=1S/C16H22ClN5O/c1-3-14-13(15(17)21(2)20-14)11-22-9-5-12(6-10-22)23-16-18-7-4-8-19-16/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: ARWRCRZPTBPPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34464958
• LogD (pH = 7.4): 1.740954
• Log P: 1.9009509
• 摩尔折射率: 102.1229 cm^3
• 极化性: 34.76417 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5