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

• ChemBase编号: 551706
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c(OCCO)cccc2)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C18H26N4O2/c1-21-14-19-20-18(21)12-15-6-8-22(9-7-15)13-16-4-2-3-5-17(16)24-11-10-23/h2-5,14-15,23H,6-13H2,1H3
• InChIKey: OVULYGBERPXXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0355775
• LogD (pH = 7.4): -0.27497277
• Log P: 0.79299206
• 摩尔折射率: 96.2359 cm^3
• 极化性: 36.205616 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.07
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7