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

• ChemBase ID: 459829
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: N1(C(=O)c2c(cco2)C)C[C@H](C(=O)NCc2cnccc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1occc1C)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C19H21N3O5/c1-12-4-6-27-16(12)18(24)22-10-14(7-15(11-22)19(25)26)17(23)21-9-13-3-2-5-20-8-13/h2-6,8,14-15H,7,9-11H2,1H3,(H,21,23)(H,25,26)/t14-,15+/m1/s1
• InChIKey: DVPWAKDYVGYGMV-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.12673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9002477
• LogD (pH = 7.4): -2.5743008
• Log P: -0.5679443
• Molar Refractivity: 95.8503 cm^3
• Polarizability: 36.323193 Å^3
• Polar Surface Area: 112.74 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: -0.23
• LOG S: -1.72
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5