(3R,4S)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 834560
• 分子式: C13H22ClN3OS
• 平均质量: 303.85128
• 单一同位素质量: 303.11721102
• SMILES: n1c(sc(c1Cl)CN1C[C@H]([C@](CC1)(O)C)C)N(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C13H22ClN3OS/c1-9-7-17(6-5-13(9,2)18)8-10-11(14)15-12(19-10)16(3)4/h9,18H,5-8H2,1-4H3/t9-,13+/m1/s1
• InChIKey: LRNBTPDENPPZPP-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4036756
• LogD (pH = 7.4): 2.043225
• Log P: 2.4003503
• 摩尔折射率: 82.1401 cm^3
• 极化性: 31.05495 Å^3
• 极化表面积: 39.6 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: 0.86
• LOG S: -1.14
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3