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

• ChemBase编号: 716519
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(cn(nc1)C)c1nc(N2CC(COc3cc(F)ccc3)CCC2)ncc1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C20H22FN5O/c1-25-13-16(11-23-25)19-7-8-22-20(24-19)26-9-3-4-15(12-26)14-27-18-6-2-5-17(21)10-18/h2,5-8,10-11,13,15H,3-4,9,12,14H2,1H3
• InChIKey: XOFBIRRSRBONQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 2-{3-[(3-fluorophenoxy)methyl]piperidin-1-yl}-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): 3.592976
• LogD (pH = 7.4): 3.5945516
• Log P: 3.5945716
• 摩尔折射率: 113.6843 cm^3
• 极化性: 39.446472 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.16
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5