(3S,4R)-4-(hydroxymethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-ol

• ChemBase编号: 773481
• 分子式: C13H20N2O3S
• 平均质量: 284.3745
• 单一同位素质量: 284.11946351
• SMILES: c1(nc(sc1)CCC)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC[C@@H]([C@@H](C1)O)CO
• InChI: InChI=1S/C13H20N2O3S/c1-2-3-12-14-10(8-19-12)13(18)15-5-4-9(7-16)11(17)6-15/h8-9,11,16-17H,2-7H2,1H3/t9-,11-/m1/s1
• InChIKey: CIIFLDSRHMLSRG-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32936186
• LogD (pH = 7.4): 0.32936397
• Log P: 0.32936406
• 摩尔折射率: 73.2398 cm^3
• 极化性: 28.044231 Å^3
• 极化表面积: 73.66 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: 2
• Log P: -1.0
• LOG S: -1.73
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4