(3R,4S)-3,4-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol

• ChemBase编号: 649197
• 分子式: C11H18N2OS
• 平均质量: 226.33842
• 单一同位素质量: 226.11398421
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1nccs1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1nccs1
• InChI: InChI=1S/C11H18N2OS/c1-9-7-13(5-3-11(9,2)14)8-10-12-4-6-15-10/h4,6,9,14H,3,5,7-8H2,1-2H3/t9-,11+/m1/s1
• InChIKey: FIEIFGNIXHFWEV-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-(1,3-thiazol-2-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1980284
• LogD (pH = 7.4): 0.40893885
• Log P: 0.72456163
• 摩尔折射率: 61.915 cm^3
• 极化性: 24.257967 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.16
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2