1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 849730
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCn1cncn1
• InChI: InChI=1S/C17H28N4O3/c1-14-11-20(16(22)3-2-7-21-13-18-12-19-21)8-6-17(14,23)15-4-9-24-10-5-15/h12-15,23H,2-11H2,1H3/t14-,17+/m1/s1
• InChIKey: DPGDQWUJEBDIDY-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49865368
• LogD (pH = 7.4): -0.49841145
• Log P: -0.4984083
• 摩尔折射率: 102.6139 cm^3
• 极化性: 34.986263 Å^3
• 极化表面积: 80.48 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: 1
• Log P: -0.41
• LOG S: -2.61
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5