(3S,5R)-1-(2-methylpropyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 514974
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)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)NCc1ccccn1)C
• InChI: InChI=1S/C17H25N3O3/c1-12(2)9-20-10-13(7-14(11-20)17(22)23)16(21)19-8-15-5-3-4-6-18-15/h3-6,12-14H,7-11H2,1-2H3,(H,19,21)(H,22,23)/t13-,14+/m1/s1
• InChIKey: PMAGPCLGKZGWOJ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2-methylpropyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-methylpropyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-isobutyl-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9241061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7140752
• LogD (pH = 7.4): -1.6845438
• Log P: -1.6848065
• Molar Refractivity: 86.6985 cm^3
• Polarizability: 34.056904 Å^3
• Polar Surface Area: 82.53 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: 0.63
• LOG S: -0.77
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6