4-(1-{4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]phenyl}ethyl)morpholine

• ChemBase编号: 423144
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: n1c(c(cnc1c1ccc(C(N2CCOCC2)C)cc1)F)N1CCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ncc(c(n1)N1CCCC1)F)N1CCOCC1
• InChI: InChI=1S/C20H25FN4O/c1-15(24-10-12-26-13-11-24)16-4-6-17(7-5-16)19-22-14-18(21)20(23-19)25-8-2-3-9-25/h4-7,14-15H,2-3,8-13H2,1H3
• InChIKey: NNBCDFVJWXBJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]phenyl}ethyl)morpholine
• 别名: 4-{1-[4-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-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): 1.9450474
• LogD (pH = 7.4): 3.522512
• Log P: 3.7987697
• 摩尔折射率: 112.6689 cm^3
• 极化性: 38.77263 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: 2.18
• LOG S: -2.65
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4