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

• ChemBase编号: 455308
• 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)Cc1ccc(cc1)CC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(cc1)CC
• InChI: InChI=1S/C16H23NO3/c1-3-12-4-6-13(7-5-12)11-17-9-8-14(18)10-15(17)16(19)20-2/h4-7,14-15,18H,3,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: MJFCJLQHUNTXMW-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.147899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96847206
• LogD (pH = 7.4): 1.9727807
• Log P: 2.026526
• 摩尔折射率: 78.5662 cm^3
• 极化性: 30.843431 Å^3
• 极化表面积: 49.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.98
• 极化表面积: 49.77 Å^2