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

• ChemBase编号: 582899
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(ncnn1CC)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C14H26N4O2/c1-3-18-13(15-12-16-18)9-17-7-4-5-14(10-17,11-19)6-8-20-2/h12,19H,3-11H2,1-2H3
• InChIKey: BTEUVYTWSYDZON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2440822
• LogD (pH = 7.4): -0.042585675
• Log P: 0.04954261
• 摩尔折射率: 90.8211 cm^3
• 极化性: 30.394638 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: 0.0
• LOG S: -0.25
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7