N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide

• ChemBase编号: 451318
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c(scc1c1ccccc1)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c20-14-9-17-7-6-12(14)8-18-15(21)16-19-13(10-22-16)11-4-2-1-3-5-11/h1-5,10,12,14,17,20H,6-9H2,(H,18,21)/t12-,14+/m0/s1
• InChIKey: PDPZLXNVWYEZMP-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-4-phenyl-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.541693
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9723322
• LogD (pH = 7.4): -0.8162469
• Log P: 1.1879876
• 摩尔折射率: 85.72 cm^3
• 极化性: 34.369495 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 1.15
• LOG S: -2.5
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4