(2R,4S)-4-hydroxy-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidine-2-carboxylic acid

• ChemBase编号: 508486
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: N1(C(=O)c2c(NCC=C)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H20N2O4/c1-2-8-17-13-6-4-3-5-12(13)15(20)18-9-7-11(19)10-14(18)16(21)22/h2-6,11,14,17,19H,1,7-10H2,(H,21,22)/t11-,14+/m0/s1
• InChIKey: URJRUVACVGHDSL-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-{2-[(prop-2-en-1-yl)amino]benzoyl}piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[2-(prop-2-en-1-ylamino)benzoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[2-(allylamino)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8543293
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6009742
• LogD (pH = 7.4): -2.1432695
• Log P: 0.88531274
• 摩尔折射率: 83.8405 cm^3
• 极化性: 31.077183 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.81
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5