(3R,5S)-N-[3-(furan-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 578683
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2occc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCc1ccco1
• InChI: InChI=1S/C18H27N3O4/c22-17(20-5-1-3-16-4-2-8-25-16)14-11-15(13-19-12-14)18(23)21-6-9-24-10-7-21/h2,4,8,14-15,19H,1,3,5-7,9-13H2,(H,20,22)/t14-,15+/m1/s1
• InChIKey: KERJBYNSWXLFAF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[3-(furan-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[3-(furan-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[3-(2-furyl)propyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.347567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4195662
• LogD (pH = 7.4): -1.9434649
• Log P: -0.3845237
• Molar Refractivity: 92.9297 cm^3
• Polarizability: 36.197353 Å^3
• Polar Surface Area: 83.81 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: 0.28
• LOG S: -3.3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6