{1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol

• ChemBase编号: 718410
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: n1c(N2CCC(C(c3cnccc3)O)CC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C19H24FN5O2/c20-16-13-22-19(23-18(16)24-8-10-27-11-9-24)25-6-3-14(4-7-25)17(26)15-2-1-5-21-12-15/h1-2,5,12-14,17,26H,3-4,6-11H2
• InChIKey: ODDHSOSZVMDFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol
• IUPAC传统名: {1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]piperidin-4-yl}(pyridin-3-yl)methanol
• 别名: [1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)piperidin-4-yl](pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.983944
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6370801
• LogD (pH = 7.4): 1.8060559
• Log P: 1.8084964
• 摩尔折射率: 101.7981 cm^3
• 极化性: 37.500298 Å^3
• 极化表面积: 74.61 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.65
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4