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

• ChemBase编号: 668865
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(n(c(nn1)C)C)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1nnc(n1C)C
• InChI: InChI=1S/C14H26N4O2/c1-12-15-16-13(17(12)2)9-18-7-4-5-14(10-18,11-19)6-8-20-3/h19H,4-11H2,1-3H3
• InChIKey: HOJOVMVQKWKUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(4,5-dimethyl-4H-1,2,4-triazol-3-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): -2.2056563
• LogD (pH = 7.4): -0.90293115
• Log P: -0.78078663
• 摩尔折射率: 80.5034 cm^3
• 极化性: 30.327581 Å^3
• 极化表面积: 63.41 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: -0.28
• LOG S: -0.01
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6