2-[5-(4-cyanooxan-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 592294
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1(C#N)CCOCC1)CC(=O)O
• Canonical SMILES: N#CC1(CCOCC1)c1nc(nn1CC(=O)O)CC1CCN(CC1)C
• InChI: InChI=1S/C17H25N5O3/c1-21-6-2-13(3-7-21)10-14-19-16(22(20-14)11-15(23)24)17(12-18)4-8-25-9-5-17/h13H,2-11H2,1H3,(H,23,24)
• InChIKey: FCECMKGUJUDJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-cyanooxan-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(4-cyanooxan-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-(4-cyanotetrahydro-2H-pyran-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.0713525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.335179
• LogD (pH = 7.4): -2.3450623
• Log P: -2.3353734
• 摩尔折射率: 103.5348 cm^3
• 极化性: 34.98859 Å^3
• 极化表面积: 104.27 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: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -4.09
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 5