[1-(4-aminopyrimidin-2-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 668014
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(N2CCC(Cc3cc(F)ccc3)(CC2)CO)nccc1N
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(n1)N)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O/c18-14-3-1-2-13(10-14)11-17(12-23)5-8-22(9-6-17)16-20-7-4-15(19)21-16/h1-4,7,10,23H,5-6,8-9,11-12H2,(H2,19,20,21)
• InChIKey: QRKSGXVESINFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-aminopyrimidin-2-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-aminopyrimidin-2-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(4-aminopyrimidin-2-yl)-4-(3-fluorobenzyl)piperidin-4-yl]methanol

理论计算性质

JChem

• LogD (pH = 5.5): 1.2152498
• LogD (pH = 7.4): 2.291299
• Log P: 2.4798326
• 摩尔折射率: 89.9636 cm^3
• 极化性: 32.78873 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.094913
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 3.17
• LOG S: -4.21
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2