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

• ChemBase编号: 331513
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H21NO5/c1-11(2)10-23-14-5-3-12(4-6-14)16(20)18-8-7-13(19)9-15(18)17(21)22/h3-6,13,15,19H,1,7-10H2,2H3,(H,21,22)/t13-,15+/m0/s1
• InChIKey: KNUZESXWDAQAAY-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2867725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0992426
• LogD (pH = 7.4): -2.3326957
• Log P: 1.0961772
• 摩尔折射率: 84.3919 cm^3
• 极化性: 32.461002 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: 1.03
• LOG S: -2.41
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5