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

• ChemBase编号: 677572
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(N2CCC(CC2)OCc2cnccc2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C17H22N4O/c1-13-10-19-14(2)17(20-13)21-8-5-16(6-9-21)22-12-15-4-3-7-18-11-15/h3-4,7,10-11,16H,5-6,8-9,12H2,1-2H3
• InChIKey: OOOMADQMGPTCQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91038793
• LogD (pH = 7.4): 0.9702966
• Log P: 0.9711295
• 摩尔折射率: 86.6005 cm^3
• 极化性: 32.907337 Å^3
• 极化表面积: 51.14 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: 1.93
• LOG S: -1.73
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4