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

• ChemBase ID: 446837
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C[C@@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O)C1CCOCC1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C1CCOCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C18H25N3O4/c1-12-2-3-15(9-19-12)20-17(22)13-8-14(18(23)24)11-21(10-13)16-4-6-25-7-5-16/h2-3,9,13-14,16H,4-8,10-11H2,1H3,(H,20,22)(H,23,24)/t13-,14-/m0/s1
• InChIKey: OMPLJPLYRWUUPA-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-5-[(6-methylpyridin-3-yl)carbamoyl]-1-(oxan-4-yl)piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1291406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6978378
• LogD (pH = 7.4): -2.6255894
• Log P: -2.6265812
• Molar Refractivity: 93.4893 cm^3
• Polarizability: 35.808086 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -3.39
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4