methyl (2R,4S)-1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 624172
• 分子式: C19H22ClNO4
• 平均质量: 363.83528
• 单一同位素质量: 363.12373587
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1oc(cc1)c1cc(c(cc1)C)Cl
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc(o1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H22ClNO4/c1-12-3-4-13(9-16(12)20)18-6-5-15(25-18)11-21-8-7-14(22)10-17(21)19(23)24-2/h3-6,9,14,17,22H,7-8,10-11H2,1-2H3/t14-,17+/m0/s1
• InChIKey: IQINVQQHLLYYOJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-{[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl}-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-{[5-(3-chloro-4-methylphenyl)-2-furyl]methyl}-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0182908
• LogD (pH = 7.4): 2.785687
• Log P: 2.8134751
• 摩尔折射率: 96.1746 cm^3
• 极化性: 38.685593 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.85
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5