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

• ChemBase编号: 849187
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(Cc2nc(ncc2)CC)CC(OCc2cnccc2)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H24N4O/c1-2-18-20-9-7-16(21-18)12-22-10-4-6-17(13-22)23-14-15-5-3-8-19-11-15/h3,5,7-9,11,17H,2,4,6,10,12-14H2,1H3
• InChIKey: QEZHQVPAWKNUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-{[3-(pyridin-3-ylmethoxy)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): 0.6630166
• LogD (pH = 7.4): 1.9861921
• Log P: 2.103576
• 摩尔折射率: 90.7045 cm^3
• 极化性: 35.21405 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: 0.2
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6