1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase ID: 346437
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C(=O)(N1CCN(C(=O)CC2NCCOC2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CC1COCCN1
• InChI: InChI=1S/C15H21N3O4/c19-14(10-12-11-21-9-3-16-12)17-4-6-18(7-5-17)15(20)13-2-1-8-22-13/h1-2,8,12,16H,3-7,9-11H2
• InChIKey: COQMCWUHBCZRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(morpholin-3-yl)ethanone
• Synonyms: 3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2963996
• LogD (pH = 7.4): -1.5798861
• Log P: -1.0077713
• Molar Refractivity: 79.2204 cm^3
• Polarizability: 30.505068 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.4
• LOG S: -1.56
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3