(4S)-3,3,4-trimethyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidin-4-ol

• ChemBase编号: 681848
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: C1([C@](CCN(C1)CCc1cn(nc1)C)(O)C)(C)C
• Canonical SMILES: Cn1ncc(c1)CCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H25N3O/c1-13(2)11-17(8-6-14(13,3)18)7-5-12-9-15-16(4)10-12/h9-10,18H,5-8,11H2,1-4H3/t14-/m0/s1
• InChIKey: DESHOKGLAIDROR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8963484
• LogD (pH = 7.4): -0.22689363
• Log P: 1.2014753
• 摩尔折射率: 85.3809 cm^3
• 极化性: 28.649797 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -0.84
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3