methyl (2R,4S)-4-hydroxy-1-[3-(thiophen-2-yl)propanoyl]piperidine-2-carboxylate

• ChemBase编号: 355214
• 分子式: C14H19NO4S
• 平均质量: 297.36996
• 单一同位素质量: 297.10347909
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)C(=O)CCc1sccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)CCc1cccs1
• InChI: InChI=1S/C14H19NO4S/c1-19-14(18)12-9-10(16)6-7-15(12)13(17)5-4-11-3-2-8-20-11/h2-3,8,10,12,16H,4-7,9H2,1H3/t10-,12+/m0/s1
• InChIKey: QKIQBLZSTIGNCY-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7627468
• LogD (pH = 7.4): 0.7627469
• Log P: 0.76274693
• 摩尔折射率: 74.9494 cm^3
• 极化性: 29.343357 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -1.47
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5