1-{1-[1-(furan-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 648170
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: C(=O)(c1cocc1)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1cocc1)C
• InChI: InChI=1S/C17H27N3O2/c1-14(19-10-8-18(2)9-11-19)15-3-6-20(7-4-15)17(21)16-5-12-22-13-16/h5,12-15H,3-4,6-11H2,1-2H3
• InChIKey: IVFHSTXMOSTKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(furan-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{1-[1-(furan-3-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine
• Synonyms: 1-{1-[1-(3-furoyl)-4-piperidinyl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1720445
• LogD (pH = 7.4): -0.7576234
• Log P: 1.1625853
• Molar Refractivity: 88.1812 cm^3
• Polarizability: 33.72389 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.52
• LOG S: -1.87
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 3