(3S,5S)-1-[(4-hydroxy-3-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 658526
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: [C@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1cc(c(cc1)O)C
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(c(c2)C)O)C[C@H](C1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C21H25N3O4/c1-14-8-16(2-3-19(14)25)11-24-12-17(9-18(13-24)21(27)28)20(26)23-10-15-4-6-22-7-5-15/h2-8,17-18,25H,9-13H2,1H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: YATKKZOVHKWUSD-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[(4-hydroxy-3-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[(4-hydroxy-3-methylphenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(4-hydroxy-3-methylbenzyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.155581
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1796942
• LogD (pH = 7.4): -1.082341
• Log P: -1.080254
• Molar Refractivity: 105.1112 cm^3
• Polarizability: 40.49309 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.48
• LOG S: -0.53
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6