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

• ChemBase编号: 699214
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: n1c(N2CC(OCc3cnccc3)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H24FN5O2/c20-17-12-22-19(23-18(17)24-7-9-26-10-8-24)25-6-2-4-16(13-25)27-14-15-3-1-5-21-11-15/h1,3,5,11-12,16H,2,4,6-10,13-14H2
• InChIKey: DYMDPFQVJWVQMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2198517
• LogD (pH = 7.4): 2.3862658
• Log P: 2.388658
• 摩尔折射率: 101.8403 cm^3
• 极化性: 37.570328 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.74
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5