(3S,5R)-1-(oxan-4-yl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 687705
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C[C@H](C(=O)NCc2cnccc2)C[C@@H](C1)C(=O)O)C1CCOCC1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C1CCOCC1)NCc1cccnc1
• InChI: InChI=1S/C18H25N3O4/c22-17(20-10-13-2-1-5-19-9-13)14-8-15(18(23)24)12-21(11-14)16-3-6-25-7-4-16/h1-2,5,9,14-16H,3-4,6-8,10-12H2,(H,20,22)(H,23,24)/t14-,15+/m1/s1
• InChIKey: SXOKQGXFGQBPME-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2257535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1153042
• LogD (pH = 7.4): -3.0496597
• Log P: -3.0506938
• Molar Refractivity: 91.952 cm^3
• Polarizability: 35.889362 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.07
• LOG S: -1.35
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 5