(3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 326902
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)c(nc(s1)C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C12H18N2O3S/c1-7-11(18-8(2)13-7)12(17)14-4-3-9(6-15)10(16)5-14/h9-10,15-16H,3-6H2,1-2H3/t9-,10-/m1/s1
• InChIKey: LCXDBVVYSOSJCH-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93787044
• LogD (pH = 7.4): -0.93778235
• Log P: -0.9377812
• 摩尔折射率: 68.7595 cm^3
• 极化性: 26.144417 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.11
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2