methyl (2R,4S)-4-hydroxy-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylate

• ChemBase编号: 831551
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: c1(C(=O)N2[C@@H](C(=O)OC)C[C@H](CC2)O)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C14H20N2O4S/c1-3-4-12-15-10(8-21-12)13(18)16-6-5-9(17)7-11(16)14(19)20-2/h8-9,11,17H,3-7H2,1-2H3/t9-,11+/m0/s1
• InChIKey: OIXUNCDNLMTLBP-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7379416
• LogD (pH = 7.4): 0.7379438
• Log P: 0.7379438
• 摩尔折射率: 77.7581 cm^3
• 极化性: 30.07526 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: 0.22
• LOG S: -2.98
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5