1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 467686
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H24N4O2/c1-10-15-11(17-16-10)5-6-12(19)18-8-7-14(4,20)13(2,3)9-18/h20H,5-9H2,1-4H3,(H,15,16,17)/t14-/m0/s1
• InChIKey: HBWHQYCHUDJXGM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: (4S*)-3,3,4-trimethyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.131253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34386364
• LogD (pH = 7.4): 0.3368872
• Log P: 0.344659
• 摩尔折射率: 77.6153 cm^3
• 极化性: 29.403332 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.59
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3