methyl (2R,4S)-4-hydroxy-1-[4-methyl-3-(3-methylbutanamido)benzoyl]piperidine-2-carboxylate

• ChemBase编号: 414168
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)c2cc(NC(=O)CC(C)C)c(cc2)C)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccc(c(c1)NC(=O)CC(C)C)C
• InChI: InChI=1S/C20H28N2O5/c1-12(2)9-18(24)21-16-10-14(6-5-13(16)3)19(25)22-8-7-15(23)11-17(22)20(26)27-4/h5-6,10,12,15,17,23H,7-9,11H2,1-4H3,(H,21,24)/t15-,17+/m0/s1
• InChIKey: TVCGRVOGFDOMCI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[4-methyl-3-(3-methylbutanamido)benzoyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[4-methyl-3-(3-methylbutanamido)benzoyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{4-methyl-3-[(3-methylbutanoyl)amino]benzoyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.907752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6083868
• LogD (pH = 7.4): 1.6083868
• Log P: 1.6083869
• 摩尔折射率: 102.9338 cm^3
• 极化性: 38.922745 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.57
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6