methyl (2R,4S)-4-hydroxy-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)piperidine-2-carboxylate

• ChemBase编号: 520392
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1c(OCc2c(C)cccc2)cccc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C22H27NO4/c1-16-7-3-4-9-18(16)15-27-21-10-6-5-8-17(21)14-23-12-11-19(24)13-20(23)22(25)26-2/h3-10,19-20,24H,11-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: SEFRNWLETAGUEM-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-({2-[(2-methylphenyl)methoxy]phenyl}methyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-{2-[(2-methylbenzyl)oxy]benzyl}piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.608126
• LogD (pH = 7.4): 3.1354373
• Log P: 3.1487591
• 摩尔折射率: 105.041 cm^3
• 极化性: 41.110626 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7