(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 650401
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(nc(s1)NC)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1sc(nc1C)NC
• InChI: InChI=1S/C15H25N3O3S/c1-10-11(22-13(16-4)17-10)12(19)18-7-6-15(20,9-21-5)14(2,3)8-18/h20H,6-9H2,1-5H3,(H,16,17)/t15-/m1/s1
• InChIKey: LUXSVBCCTPDSFK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.544536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51720715
• LogD (pH = 7.4): 0.517394
• Log P: 0.5173967
• 摩尔折射率: 87.5976 cm^3
• 极化性: 32.92484 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4