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

• ChemBase编号: 630981
• 分子式: C15H26N2OS
• 平均质量: 282.44474
• 单一同位素质量: 282.17658446
• SMILES: c1(sc(nc1CC)C)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CCc1nc(sc1CN1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C15H26N2OS/c1-6-12-13(19-11(2)16-12)9-17-8-7-15(5,18)14(3,4)10-17/h18H,6-10H2,1-5H3/t15-/m0/s1
• InChIKey: WBWVLCQRAATWBM-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8154565
• LogD (pH = 7.4): 0.88056475
• Log P: 2.2311568
• 摩尔折射率: 80.3741 cm^3
• 极化性: 31.44962 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: 2.36
• LOG S: -2.27
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3