(2R,4S)-4-hydroxy-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 543733
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H21NO4/c1-2-9-21-15-6-4-3-5-12(15)11-17-8-7-13(18)10-14(17)16(19)20/h2-6,13-14,18H,1,7-11H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: KEXDZXRTKGOUPC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4127638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2296989
• LogD (pH = 7.4): -1.2481982
• Log P: -1.2295965
• 摩尔折射率: 79.7808 cm^3
• 极化性: 31.110939 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 0.65
• LOG S: -3.95
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6