(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 615331
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H24N4O3/c1-13-11-22(9-7-18(13,24)8-10-25-2)17(23)15-6-4-3-5-14(15)16-19-12-20-21-16/h3-6,12-13,24H,7-11H2,1-2H3,(H,19,20,21)/t13-,18-/m1/s1
• InChIKey: KWGUBGLMVQIRON-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.823804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79367083
• LogD (pH = 7.4): 0.7781475
• Log P: 0.79391164
• 摩尔折射率: 107.1416 cm^3
• 极化性: 36.535606 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.54
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5