(2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid

• ChemBase编号: 608049
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: N1(C(=O)c2c(OCC=C)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H19NO5/c1-2-9-22-14-6-4-3-5-12(14)15(19)17-8-7-11(18)10-13(17)16(20)21/h2-6,11,13,18H,1,7-10H2,(H,20,21)/t11-,13+/m0/s1
• InChIKey: QVZJCHGEASKCDY-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[2-(allyloxy)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.486977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.151381
• LogD (pH = 7.4): -2.5264196
• Log P: 0.852816
• 摩尔折射率: 80.1099 cm^3
• 极化性: 30.632479 Å^3
• 极化表面积: 87.07 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: 2
• Log P: 0.63
• LOG S: -1.96
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5