2,5-dimethyl-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine

• ChemBase编号: 512567
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(nc(cnc1C)C)Oc1c(CN2CCCCC2)cccc1
• Canonical SMILES: Cc1cnc(c(n1)Oc1ccccc1CN1CCCCC1)C
• InChI: InChI=1S/C18H23N3O/c1-14-12-19-15(2)18(20-14)22-17-9-5-4-8-16(17)13-21-10-6-3-7-11-21/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
• InChIKey: UFBJHHGDOFQVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine
• IUPAC传统名: 2,5-dimethyl-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine
• 别名: 2,5-dimethyl-3-[2-(piperidin-1-ylmethyl)phenoxy]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.024146
• LogD (pH = 7.4): 1.7479941
• Log P: 2.6871488
• 摩尔折射率: 88.1662 cm^3
• 极化性: 34.250816 Å^3
• 极化表面积: 38.25 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: 3.27
• LOG S: -3.15
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4