2-methoxy-3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazine

• ChemBase编号: 461353
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(c2c(nccn2)OC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1nccnc1N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C14H22N4O/c1-11-5-3-4-8-18(11)12-9-17(10-12)13-14(19-2)16-7-6-15-13/h6-7,11-12H,3-5,8-10H2,1-2H3
• InChIKey: NYIHCTMWRCCUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazine
• IUPAC传统名: 2-methoxy-3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrazine
• 别名: 2-methoxy-3-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3677166
• LogD (pH = 7.4): 1.348267
• Log P: 1.8510164
• 摩尔折射率: 75.5441 cm^3
• 极化性: 28.843296 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.55
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3