[1-({1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 554964
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1nc(cn1CC1CCN(Cc2cnc(nc2)CC)CC1)CO
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)Cn1nnc(c1)CO
• InChI: InChI=1S/C16H24N6O/c1-2-16-17-7-14(8-18-16)9-21-5-3-13(4-6-21)10-22-11-15(12-23)19-20-22/h7-8,11,13,23H,2-6,9-10,12H2,1H3
• InChIKey: POSMXONECPNXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(2-ethylpyrimidin-5-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(2-ethyl-5-pyrimidinyl)methyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7429087
• LogD (pH = 7.4): 0.014611392
• Log P: 0.629628
• 摩尔折射率: 100.4094 cm^3
• 极化性: 33.74499 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -1.36
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6