2-[1-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase编号: 353169
• 分子式: C16H24FN7O
• 平均质量: 349.4064632
• 单一同位素质量: 349.20263664
• SMILES: n1c(N2CC(Cn3nnc(c3)CCO)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H24FN7O/c1-22(2)15-14(17)8-18-16(19-15)23-6-3-4-12(9-23)10-24-11-13(5-7-25)20-21-24/h8,11-12,25H,3-7,9-10H2,1-2H3
• InChIKey: YTJVKSZFRKPHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC传统名: 2-[1-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• 别名: 2-[1-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4557565
• LogD (pH = 7.4): 1.5898932
• Log P: 1.5919276
• 摩尔折射率: 106.5491 cm^3
• 极化性: 34.25986 Å^3
• 极化表面积: 83.2 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: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.25
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6