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

• ChemBase编号: 767491
• 分子式: C14H22N2O3S2
• 平均质量: 330.46608
• 单一同位素质量: 330.10718457
• SMILES: c1(nc(sc1)SC)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C14H22N2O3S2/c1-13(2)8-16(6-5-14(13,18)9-19-3)11(17)10-7-21-12(15-10)20-4/h7,18H,5-6,8-9H2,1-4H3/t14-/m1/s1
• InChIKey: KSWHCZVGTOOIAF-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7948763
• LogD (pH = 7.4): 1.7948761
• Log P: 1.7948765
• 摩尔折射率: 85.4151 cm^3
• 极化性: 33.097996 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4