2-[3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 724922
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c2nc(N3CC(Oc4ccc(F)cc4)CCC3)ncc2C)cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)OC1CCCN(C1)c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C20H22FN5O/c1-14-10-22-20(24-19(14)15-11-23-25(2)12-15)26-9-3-4-18(13-26)27-17-7-5-16(21)6-8-17/h5-8,10-12,18H,3-4,9,13H2,1-2H3
• InChIKey: GMJGHXZLTUPLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 2-[3-(4-fluorophenoxy)-1-piperidinyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.062248
• LogD (pH = 7.4): 4.063226
• Log P: 4.0632386
• 摩尔折射率: 113.7855 cm^3
• 极化性: 39.369026 Å^3
• 极化表面积: 56.07 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: 3.82
• LOG S: -5.14
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4