2-ethyl-5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 399838
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H22N4/c1-2-17-19-10-14(11-20-17)13-21-9-4-3-7-16(21)15-6-5-8-18-12-15/h5-6,8,10-12,16H,2-4,7,9,13H2,1H3
• InChIKey: MJBZQIHKWQPJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-5-[(2-pyridin-3-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): 0.50739413
• LogD (pH = 7.4): 2.140421
• Log P: 2.4837704
• 摩尔折射率: 84.7842 cm^3
• 极化性: 32.69159 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