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

• ChemBase编号: 541348
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H22N4/c1-2-17-19-11-9-14(20-17)13-21-12-6-4-8-16(21)15-7-3-5-10-18-15/h3,5,7,9-11,16H,2,4,6,8,12-13H2,1H3
• InChIKey: IWKKHYBQHJEYKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.227891
• LogD (pH = 7.4): 2.8952653
• Log P: 2.9159927
• 摩尔折射率: 83.8149 cm^3
• 极化性: 32.693104 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: 0.23
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4