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

• ChemBase编号: 442071
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: N1(C(=O)Cc2ccccc2)[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C15H19NO4/c1-20-15(19)13-10-12(17)7-8-16(13)14(18)9-11-5-3-2-4-6-11/h2-6,12-13,17H,7-10H2,1H3/t12-,13+/m0/s1
• InChIKey: DPXRFHZVOOMXHT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40529686
• LogD (pH = 7.4): 0.40529686
• Log P: 0.40529686
• 摩尔折射率: 73.3045 cm^3
• 极化性: 28.78987 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.43
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4