(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1,3-thiazol-2-yl)piperidin-4-ol

• ChemBase编号: 571076
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: c1(N2CC([C@](CC2)(O)COC)(C)C)nccs1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1nccs1
• InChI: InChI=1S/C12H20N2O2S/c1-11(2)8-14(10-13-5-7-17-10)6-4-12(11,15)9-16-3/h5,7,15H,4,6,8-9H2,1-3H3/t12-/m1/s1
• InChIKey: KUHFAWHJLMOGKE-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1,3-thiazol-2-yl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(1,3-thiazol-2-yl)piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-(1,3-thiazol-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5890778
• LogD (pH = 7.4): 1.5908376
• Log P: 1.5908604
• 摩尔折射率: 68.585 cm^3
• 极化性: 26.427374 Å^3
• 极化表面积: 45.59 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: 0.88
• LOG S: -1.82
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3