(3S,5R)-1-[(4,5-dimethylfuran-2-yl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 677194
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1oc(c(c1)C)C
• Canonical SMILES: O=C([C@H]1CN(Cc2oc(c(c2)C)C)C[C@H](C1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C20H25N3O4/c1-13-6-18(27-14(13)2)12-23-10-16(7-17(11-23)20(25)26)19(24)22-9-15-4-3-5-21-8-15/h3-6,8,16-17H,7,9-12H2,1-2H3,(H,22,24)(H,25,26)/t16-,17+/m1/s1
• InChIKey: OCOOVVJPEWTZFJ-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.61169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5784378
• LogD (pH = 7.4): -1.5165604
• Log P: -1.5131373
• Molar Refractivity: 100.6709 cm^3
• Polarizability: 38.535763 Å^3
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.84
• LOG S: -1.32
• Polar Surface Area: 95.67 Å^2
• Rotatable Bonds: 6