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

• ChemBase编号: 680120
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCCn1cncn1
• InChI: InChI=1S/C19H26N4O2/c1-19(25)9-11-22(13-17(19)12-16-6-3-2-4-7-16)18(24)8-5-10-23-15-20-14-21-23/h2-4,6-7,14-15,17,25H,5,8-13H2,1H3/t17-,19+/m0/s1
• InChIKey: BBVJGDBSKYFCSC-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0147401
• LogD (pH = 7.4): 1.0149823
• Log P: 1.0149854
• 摩尔折射率: 108.765 cm^3
• 极化性: 37.207394 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.78
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6