methyl (2R,4S)-4-hydroxy-1-(2-propoxybenzoyl)piperidine-2-carboxylate

• ChemBase编号: 427944
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)c2c(OCCC)cccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)OC)O
• InChI: InChI=1S/C17H23NO5/c1-3-10-23-15-7-5-4-6-13(15)16(20)18-9-8-12(19)11-14(18)17(21)22-2/h4-7,12,14,19H,3,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: BTECKSCPMOBPNB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(2-propoxybenzoyl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(2-propoxybenzoyl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(2-propoxybenzoyl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.14631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1467905
• LogD (pH = 7.4): 1.1467905
• Log P: 1.1467906
• 摩尔折射率: 84.9889 cm^3
• 极化性: 32.955975 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6