4-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-4-yl)-5-methylpyrimidine

• ChemBase编号: 720493
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(oc(cc1)CN1CCC(c2ncncc2C)CC1)c1c(F)cccc1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O/c1-15-12-23-14-24-21(15)16-8-10-25(11-9-16)13-17-6-7-20(26-17)18-4-2-3-5-19(18)22/h2-7,12,14,16H,8-11,13H2,1H3
• InChIKey: CNKXGXTVZLHUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• IUPAC传统名: 4-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-4-yl)-5-methylpyrimidine
• 别名: 4-(1-{[5-(2-fluorophenyl)-2-furyl]methyl}piperidin-4-yl)-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7991711
• LogD (pH = 7.4): 2.5502193
• Log P: 3.675801
• 摩尔折射率: 100.3149 cm^3
• 极化性: 39.13609 Å^3
• 极化表面积: 42.16 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: 3.32
• LOG S: -3.59
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4