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

• ChemBase编号: 436644
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)Oc1cccnc1)Cl)C
• InChI: InChI=1S/C17H23ClN4O/c1-3-16-15(17(18)21(2)20-16)12-22-9-6-13(7-10-22)23-14-5-4-8-19-11-14/h4-5,8,11,13H,3,6-7,9-10,12H2,1-2H3
• InChIKey: ANAFUNOADGYILJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20304425
• LogD (pH = 7.4): 1.7227743
• Log P: 1.9280027
• 摩尔折射率: 103.3557 cm^3
• 极化性: 35.6281 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5