2-{1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}ethan-1-ol

• ChemBase编号: 655182
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)c1nncc(n1)c1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O/c17-14-3-1-2-13(10-14)15-11-18-20-16(19-15)21-7-4-12(5-8-21)6-9-22/h1-3,10-12,22H,4-9H2
• InChIKey: SJIPIYBZAMYRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]piperidin-4-yl}ethanol
• 别名: 2-{1-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1777694
• LogD (pH = 7.4): 2.1778474
• Log P: 2.1778483
• 摩尔折射率: 85.1611 cm^3
• 极化性: 32.1849 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 2.31
• LOG S: -4.25
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4