1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 449596
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCCn1cncn1
• InChI: InChI=1S/C13H22N4O2/c1-11-8-16(7-5-13(11,2)19)12(18)4-3-6-17-10-14-9-15-17/h9-11,19H,3-8H2,1-2H3/t11-,13+/m1/s1
• InChIKey: RHVHSSHZWGXSKD-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56363255
• LogD (pH = 7.4): -0.5633903
• Log P: -0.56338716
• 摩尔折射率: 84.069 cm^3
• 极化性: 27.647106 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.19
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4