2-{[(2-fluorophenyl)methyl][6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 852754
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(cc(ncn1)C1CCNCC1)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(c1ncnc(c1)C1CCNCC1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c19-16-4-2-1-3-15(16)12-23(9-10-24)18-11-17(21-13-22-18)14-5-7-20-8-6-14/h1-4,11,13-14,20,24H,5-10,12H2
• InChIKey: WHYRMDNZLKBRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl][6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl][6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethanol
• 别名: 2-[(2-fluorobenzyl)(6-piperidin-4-ylpyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.575901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0605019
• LogD (pH = 7.4): -0.30589795
• Log P: 2.164258
• 摩尔折射率: 93.6088 cm^3
• 极化性: 34.996964 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.37
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6