3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 557603
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: c1(NC(=O)CCN2C[C@@H]([C@H](CC2)CO)O)nccs1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C12H19N3O3S/c16-8-9-1-4-15(7-10(9)17)5-2-11(18)14-12-13-3-6-19-12/h3,6,9-10,16-17H,1-2,4-5,7-8H2,(H,13,14,18)/t9-,10+/m1/s1
• InChIKey: PYUAYMCHEYMTEI-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0063298
• LogD (pH = 7.4): -1.2465091
• Log P: -0.57217634
• 摩尔折射率: 73.5361 cm^3
• 极化性: 28.015886 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.09
• LOG S: -2.52
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5