(3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 571060
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-18-15(12-5-3-2-4-6-12)16(23-11)17(22)19-8-7-13(10-20)14(21)9-19/h2-6,13-14,20-21H,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: RSUIRRWHLRDJCT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]-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): 0.96391076
• LogD (pH = 7.4): 0.9639241
• Log P: 0.96392435
• 摩尔折射率: 88.9322 cm^3
• 极化性: 35.228176 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.41
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3