2,5-dimethyl-3-[4-(pyridin-4-yl)piperidin-1-yl]pyrazine

• ChemBase编号: 712567
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(N2CCC(CC2)c2ccncc2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C16H20N4/c1-12-11-18-13(2)16(19-12)20-9-5-15(6-10-20)14-3-7-17-8-4-14/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3
• InChIKey: YFROLGIHPCMFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[4-(pyridin-4-yl)piperidin-1-yl]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[4-(pyridin-4-yl)piperidin-1-yl]pyrazine
• 别名: 2,5-dimethyl-3-[4-(4-pyridinyl)-1-piperidinyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2679287
• LogD (pH = 7.4): 1.5509238
• Log P: 1.5566595
• 摩尔折射率: 80.298 cm^3
• 极化性: 30.301508 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.9
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2