2-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 598232
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(nccc1CN1CCC(Oc2cnccc2)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-2-17-19-9-5-14(20-17)13-21-10-6-15(7-11-21)22-16-4-3-8-18-12-16/h3-5,8-9,12,15H,2,6-7,10-11,13H2,1H3
• InChIKey: HIZGPLBKULLBJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41162208
• LogD (pH = 7.4): 1.6106831
• Log P: 1.692956
• 摩尔折射率: 85.8214 cm^3
• 极化性: 33.362118 Å^3
• 极化表面积: 51.14 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: 1.15
• LOG S: -1.35
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5