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

• ChemBase编号: 777382
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1c(N2CC(Cn3cncc3)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H23FN6O/c18-15-10-20-17(21-16(15)23-6-8-25-9-7-23)24-4-1-2-14(12-24)11-22-5-3-19-13-22/h3,5,10,13-14H,1-2,4,6-9,11-12H2
• InChIKey: ALKOVGQQRTZKHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2343754
• LogD (pH = 7.4): 1.8104885
• Log P: 1.8805143
• 摩尔折射率: 95.2216 cm^3
• 极化性: 34.5285 Å^3
• 极化表面积: 59.31 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: 2.1
• LOG S: -3.52
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4