(3S,4R)-4-(hydroxymethyl)-1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidin-3-ol

• ChemBase编号: 739063
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C15H17N3O3S/c19-8-11-3-5-18(7-13(11)20)15(21)12-9-22-14(17-12)10-2-1-4-16-6-10/h1-2,4,6,9,11,13,19-20H,3,5,7-8H2/t11-,13-/m1/s1
• InChIKey: MSPXKFOPZISBJS-DGCLKSJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14345416
• LogD (pH = 7.4): -0.13185775
• Log P: -0.13170737
• 摩尔折射率: 92.5159 cm^3
• 极化性: 31.948795 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -1.99
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3