methyl (2R,4S)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 716343
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc(C)ccc1C
• InChI: InChI=1S/C16H23NO3/c1-11-4-5-12(2)13(8-11)10-17-7-6-14(18)9-15(17)16(19)20-3/h4-5,8,14-15,18H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: NGQNTVHIVFYLGQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(2,5-dimethylphenyl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-(2,5-dimethylbenzyl)-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73195684
• LogD (pH = 7.4): 1.9881614
• Log P: 2.0953786
• 摩尔折射率: 79.0064 cm^3
• 极化性: 30.767035 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.91
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4