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

• ChemBase编号: 851407
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1nc(cn1CC1CN(Cc2nc([nH]c2)C)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H24N6O/c1-12-16-7-15(17-12)10-20-5-2-3-13(8-20)9-21-11-14(4-6-22)18-19-21/h7,11,13,22H,2-6,8-10H2,1H3,(H,16,17)
• InChIKey: BRKTUUOCUCOGGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4390335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2890506
• LogD (pH = 7.4): -0.6798387
• Log P: -0.08913179
• 摩尔折射率: 95.9677 cm^3
• 极化性: 32.281136 Å^3
• 极化表面积: 82.86 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: 2
• Log P: -0.6
• LOG S: -1.21
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6