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

• ChemBase编号: 378578
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1nc(cn1CC1CCN(Cc2n(cnc2)CC)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)Cc1cncn1CC
• InChI: InChI=1S/C15H24N6O/c1-2-20-12-16-7-15(20)10-19-5-3-13(4-6-19)8-21-9-14(11-22)17-18-21/h7,9,12-13,22H,2-6,8,10-11H2,1H3
• InChIKey: GHMHDMWHOOZFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(1-ethyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(3-ethylimidazol-4-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(1-ethyl-1H-imidazol-5-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4534202
• LogD (pH = 7.4): -0.84262794
• Log P: -0.07175273
• 摩尔折射率: 96.9714 cm^3
• 极化性: 32.34908 Å^3
• 极化表面积: 72.0 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: -0.73
• LOG S: -1.1
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6