(3S,5R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 336847
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H25N5O3/c1-2-24-11-15(9-22-24)10-23-12-16(6-17(13-23)19(26)27)18(25)21-8-14-4-3-5-20-7-14/h3-5,7,9,11,16-17H,2,6,8,10,12-13H2,1H3,(H,21,25)(H,26,27)/t16-,17+/m1/s1
• InChIKey: OCMKWAUPZLHTMI-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9821668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.56326
• LogD (pH = 7.4): -2.5183105
• Log P: -2.507029
• Molar Refractivity: 111.7411 cm^3
• Polarizability: 38.552773 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.76
• LOG S: -1.27
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7