4-(1-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}ethyl)morpholine

• ChemBase编号: 577937
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(nccn1)c1ccc(C(N2CCOCC2)C)cc1)N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1nccnc1N1CCCC1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O/c1-16(23-12-14-25-15-13-23)17-4-6-18(7-5-17)19-20(22-9-8-21-19)24-10-2-3-11-24/h4-9,16H,2-3,10-15H2,1H3
• InChIKey: UUZQZVFYTGOGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}ethyl)morpholine
• 别名: 4-{1-[4-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90914416
• LogD (pH = 7.4): 2.5100868
• Log P: 2.8187468
• 摩尔折射率: 100.8275 cm^3
• 极化性: 39.826008 Å^3
• 极化表面积: 41.49 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: 2.33
• LOG S: -2.65
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4