(2R,4S)-4-hydroxy-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid

• ChemBase编号: 391291
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H19NO5/c1-2-8-22-13-5-3-4-11(9-13)15(19)17-7-6-12(18)10-14(17)16(20)21/h2-5,9,12,14,18H,1,6-8,10H2,(H,20,21)/t12-,14+/m0/s1
• InChIKey: RMNBFWYCCIIXRX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[3-(allyloxy)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4119256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2233598
• LogD (pH = 7.4): -2.5470572
• Log P: 0.852816
• 摩尔折射率: 80.1099 cm^3
• 极化性: 30.630457 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