(3S,5S)-1-(2-methylpropyl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 509643
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C17H25N3O3/c1-11(2)8-20-9-13(6-14(10-20)17(22)23)16(21)19-15-5-4-12(3)18-7-15/h4-5,7,11,13-14H,6,8-10H2,1-3H3,(H,19,21)(H,22,23)/t13-,14-/m0/s1
• InChIKey: YMAKFOVQNBZNMX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.4148026
• LogD (pH = 7.4): -1.3423568
• Log P: -1.3434056
• Molar Refractivity: 88.758 cm^3
• Polarizability: 33.973743 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.253949
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.5
• LOG S: -2.81
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2