1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 599398
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C13H22N4O3/c1-2-13(20)5-7-16(8-11(13)18)12(19)4-3-6-17-10-14-9-15-17/h9-11,18,20H,2-8H2,1H3/t11-,13-/m1/s1
• InChIKey: NQKJTZPYWIBWQX-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2107283
• LogD (pH = 7.4): -1.2104865
• Log P: -1.2104831
• 摩尔折射率: 85.2737 cm^3
• 极化性: 28.30866 Å^3
• 极化表面积: 91.48 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: 2
• Log P: -0.98
• LOG S: -1.73
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5