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

• ChemBase编号: 591076
• 分子式: C14H24N2OS
• 平均质量: 268.41816
• 单一同位素质量: 268.1609344
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCc1nc(sc1CN1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C14H24N2OS/c1-5-12-13(18-11(3)15-12)9-16-7-6-14(4,17)10(2)8-16/h10,17H,5-9H2,1-4H3/t10-,14+/m1/s1
• InChIKey: AXWQENVCTHYKRO-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3905066
• LogD (pH = 7.4): 0.25942633
• Log P: 1.7388053
• 摩尔折射率: 76.0312 cm^3
• 极化性: 29.609476 Å^3
• 极化表面积: 36.36 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: 1.82
• LOG S: -1.7
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3