(2R,4S)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid

• ChemBase ID: 447617
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N2O4/c21-13-8-9-20(16(10-13)18(23)24)17(22)7-3-4-12-11-19-15-6-2-1-5-14(12)15/h1-2,5-6,11,13,16,19,21H,3-4,7-10H2,(H,23,24)/t13-,16+/m0/s1
• InChIKey: ZDPZCBJMQNFJRV-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-[4-(1H-indol-3-yl)butanoyl]piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9624512
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2982664
• LogD (pH = 7.4): -1.9329101
• Log P: 1.2473022
• Molar Refractivity: 88.8239 cm^3
• Polarizability: 35.555042 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -2.1
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 5