4-(furan-2-ylmethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide

• ChemBase ID: 370252
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N1CCN(Cc2occc2)CC1)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C21H27N3O4/c25-21(24-11-9-23(10-12-24)15-19-3-1-13-26-19)22-17-5-7-18(8-6-17)28-16-20-4-2-14-27-20/h1,3,5-8,13,20H,2,4,9-12,14-16H2,(H,22,25)
• InChIKey: VKKSQCNIWDDTPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(2-furylmethyl)-N-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2444696
• LogD (pH = 7.4): 2.1737623
• Log P: 2.21752
• Molar Refractivity: 107.1626 cm^3
• Polarizability: 40.826595 Å^3
• Polar Surface Area: 67.18 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: 1.18
• LOG S: -3.02
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 6