methyl (2R,4S)-4-hydroxy-1-(2,4,5-trimethylbenzoyl)piperidine-2-carboxylate

• ChemBase编号: 365111
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C17H23NO4/c1-10-7-12(3)14(8-11(10)2)16(20)18-6-5-13(19)9-15(18)17(21)22-4/h7-8,13,15,19H,5-6,9H2,1-4H3/t13-,15+/m0/s1
• InChIKey: WGVJSNAUUIWJOT-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(2,4,5-trimethylbenzoyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(2,4,5-trimethylbenzoyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(2,4,5-trimethylbenzoyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9653956
• LogD (pH = 7.4): 1.9653957
• Log P: 1.9653957
• 摩尔折射率: 84.3767 cm^3
• 极化性: 32.0243 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.61
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3