(3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 855689
• 分子式: C16H28N2O2S
• 平均质量: 312.47072
• 单一同位素质量: 312.18714915
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1sc(nc1CC)C
• InChI: InChI=1S/C16H28N2O2S/c1-5-14-15(21-13(3)17-14)11-18-8-6-16(19,7-9-20-4)12(2)10-18/h12,19H,5-11H2,1-4H3/t12-,16-/m1/s1
• InChIKey: RDBOJXBDCGJPEP-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.405619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6677425
• LogD (pH = 7.4): 0.02057454
• Log P: 1.3949816
• 摩尔折射率: 87.1915 cm^3
• 极化性: 33.99203 Å^3
• 极化表面积: 45.59 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: 1.28
• LOG S: -1.56
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6