(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 431529
• 分子式: C19H23FN2O5
• 平均质量: 378.3947232
• 单一同位素质量: 378.15910007
• SMILES: N1(C(=O)C2CCOCC2)C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1C[C@@H](CN(C1)C(=O)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H23FN2O5/c20-15-1-3-16(4-2-15)21-17(23)13-9-14(19(25)26)11-22(10-13)18(24)12-5-7-27-8-6-12/h1-4,12-14H,5-11H2,(H,21,23)(H,25,26)/t13-,14+/m1/s1
• InChIKey: IDYOZSAGJJIMED-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9975324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48912737
• LogD (pH = 7.4): -2.1377516
• Log P: 1.0227435
• 摩尔折射率: 95.8175 cm^3
• 极化性: 36.234848 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.82
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4