(3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(pent-4-enoyl)piperidine-3-carboxylic acid

• ChemBase ID: 363592
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H23N3O4/c1-3-4-5-16(22)21-10-13(8-14(11-21)18(24)25)17(23)20-15-7-6-12(2)19-9-15/h3,6-7,9,13-14H,1,4-5,8,10-11H2,2H3,(H,20,23)(H,24,25)/t13-,14+/m1/s1
• InChIKey: DSGVQMLOBKBMNN-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(pent-4-enoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(pent-4-enoyl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-1-(4-pentenoyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.978418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86742914
• LogD (pH = 7.4): -2.4419112
• Log P: -0.5718825
• Molar Refractivity: 93.158 cm^3
• Polarizability: 35.289383 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.37
• LOG S: -2.89
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6