methyl (2R,4S)-4-hydroxy-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 562037
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: N1(C(=O)c2oc(cc2)c2cc(OC)ccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccc(o1)c1cccc(c1)OC
• InChI: InChI=1S/C19H21NO6/c1-24-14-5-3-4-12(10-14)16-6-7-17(26-16)18(22)20-9-8-13(21)11-15(20)19(23)25-2/h3-7,10,13,15,21H,8-9,11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QRCRHSUZGXUKGN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[5-(3-methoxyphenyl)furan-2-carbonyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[5-(3-methoxyphenyl)-2-furoyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.146307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89493334
• LogD (pH = 7.4): 0.89493334
• Log P: 0.89493334
• 摩尔折射率: 93.1209 cm^3
• 极化性: 37.078327 Å^3
• 极化表面积: 89.21 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 89.21 Å^2
• 可自由旋转的化学键: 5