methyl (2R,4S)-4-hydroxy-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 772755
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C18H27NO5/c1-12(2)24-17-5-4-13(8-14(17)11-20)10-19-7-6-15(21)9-16(19)18(22)23-3/h4-5,8,12,15-16,20-21H,6-7,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: KXIFGPUBCVMHCU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.5464945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38741195
• LogD (pH = 7.4): 0.90404344
• Log P: 0.9168978
• 摩尔折射率: 91.3705 cm^3
• 极化性: 35.91295 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7