1-(furan-2-ylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 343123
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C1(=O)N(CCNC(=O)C2CCN(Cc3occc3)CC2)CCCO1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H25N3O4/c21-16(18-6-10-20-7-2-12-24-17(20)22)14-4-8-19(9-5-14)13-15-3-1-11-23-15/h1,3,11,14H,2,4-10,12-13H2,(H,18,21)
• InChIKey: VBIVKJYOFJESIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2470255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5133832
• LogD (pH = 7.4): -0.7425255
• Log P: 0.21799812
• Molar Refractivity: 88.9027 cm^3
• Polarizability: 34.36325 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.36
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6