methyl (2R,4S)-4-hydroxy-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate

• ChemBase编号: 570803
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: N1(C(=O)Cc2nc(sc2)c2ccccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N2O4S/c1-24-18(23)15-10-14(21)7-8-20(15)16(22)9-13-11-25-17(19-13)12-5-3-2-4-6-12/h2-6,11,14-15,21H,7-10H2,1H3/t14-,15+/m0/s1
• InChIKey: AVGGZXAFLJSXNH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.474561
• LogD (pH = 7.4): 1.4747083
• Log P: 1.4747102
• 摩尔折射率: 103.2425 cm^3
• 极化性: 36.85061 Å^3
• 极化表面积: 79.73 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: 1
• Log P: 1.85
• LOG S: -3.41
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5