(1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate

• ChemBase编号: 5313
• 分子式: C14H23NOSi
• 平均质量: 249.42402
• 单一同位素质量: 249.15489089
• SMILES: c1ccc(cc1)[Si](C)(C)[C@@H]1CC[N@@+](CC1)([O-])C
• Canonical SMILES: C[Si](c1ccccc1)([C@@H]1CC[N@@+](CC1)([O-])C)C
• InChI: InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+
• InChIKey: HDJXTRKZEHHECC-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate
• IUPAC传统名: (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate
• 别名: TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE

登记号

• PubChem SID: 160968742; 99444143
• PubChem CID: 45480634

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7832208
• LogD (pH = 7.4): 2.785471
• Log P: 2.7855
• 摩尔折射率: 69.716 cm^3
• 极化性: 28.927294 Å^3
• 极化表面积: 26.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.08
• LOG S: -5.54
• 溶解度: 7.13e-04 g/l

详细说明

DrugBank - DB07672

Drug information: experimental