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

• ChemBase编号: 459429
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1c(nccc1CN1CCC(CC1)c1ccncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H22N4/c1-2-17-19-10-5-16(20-17)13-21-11-6-15(7-12-21)14-3-8-18-9-4-14/h3-5,8-10,15H,2,6-7,11-13H2,1H3
• InChIKey: IHBRNMBXNIAZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-ethyl-4-[(4-pyridin-4-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): 0.33715743
• LogD (pH = 7.4): 2.033183
• Log P: 2.3214078
• 摩尔折射率: 84.6228 cm^3
• 极化性: 32.615513 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: 0.61
• LOG S: 0.53
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4