4-{5-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 566815
• 分子式: C17H26FN5O
• 平均质量: 335.4196432
• 单一同位素质量: 335.2121387
• SMILES: n1c(N2CC(N3C(C)CCCC3)C2)ncc(c1N1CCOCC1)F
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H26FN5O/c1-13-4-2-3-5-23(13)14-11-22(12-14)17-19-10-15(18)16(20-17)21-6-8-24-9-7-21/h10,13-14H,2-9,11-12H2,1H3
• InChIKey: NTGHGHBMXOGXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[3-(2-methyl-1-piperidinyl)-1-azetidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21309997
• LogD (pH = 7.4): 1.9780198
• Log P: 2.637096
• 摩尔折射率: 93.411 cm^3
• 极化性: 34.489655 Å^3
• 极化表面积: 44.73 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: 3.12
• LOG S: -3.3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3