4-{5-fluoro-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 863150
• 分子式: C16H21FN6O
• 平均质量: 332.3759432
• 单一同位素质量: 332.17608754
• SMILES: n1c(N2CC(c3[nH]ncc3)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H21FN6O/c17-13-10-18-16(20-15(13)22-6-8-24-9-7-22)23-5-1-2-12(11-23)14-3-4-19-21-14/h3-4,10,12H,1-2,5-9,11H2,(H,19,21)
• InChIKey: NJQFXLUPRGOJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-fluoro-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{5-fluoro-2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{5-fluoro-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine

理论计算性质

JChem

• Acid pKa: 14.355806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8090514
• LogD (pH = 7.4): 1.9206052
• Log P: 1.9222455
• 摩尔折射率: 91.4586 cm^3
• 极化性: 32.694862 Å^3
• 极化表面积: 70.17 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: 1
• Log P: 2.46
• LOG S: -3.73
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3