4-[2-(4-cyclopentylphenyl)-5-fluoropyrimidin-4-yl]morpholine

• ChemBase编号: 774085
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: n1c(c(cnc1c1ccc(cc1)C1CCCC1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccc(cc1)C1CCCC1
• InChI: InChI=1S/C19H22FN3O/c20-17-13-21-18(22-19(17)23-9-11-24-12-10-23)16-7-5-15(6-8-16)14-3-1-2-4-14/h5-8,13-14H,1-4,9-12H2
• InChIKey: FLWDLCZNUPSEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-cyclopentylphenyl)-5-fluoropyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[2-(4-cyclopentylphenyl)-5-fluoropyrimidin-4-yl]morpholine
• 别名: 4-[2-(4-cyclopentylphenyl)-5-fluoropyrimidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6711793
• LogD (pH = 7.4): 4.679139
• Log P: 4.6792417
• 摩尔折射率: 103.757 cm^3
• 极化性: 35.32997 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.81
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3