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

• ChemBase编号: 608772
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)c2ccc(NCCC)cc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: CCCNc1ccc(cc1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C16H22N2O4/c1-2-8-17-12-5-3-11(4-6-12)15(20)18-9-7-13(19)10-14(18)16(21)22/h3-6,13-14,17,19H,2,7-10H2,1H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: MEECDHQQIURKQJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4193134
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2621058
• LogD (pH = 7.4): -2.7070613
• Log P: -0.16233286
• 摩尔折射率: 83.9504 cm^3
• 极化性: 31.322668 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: 0.74
• LOG S: -2.07
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5