1-(furan-2-carbonyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine

• ChemBase ID: 701671
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N1CCN(CC2(c3ncc(cc3)C)CCNCC2)CC1)c1occc1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H28N4O2/c1-17-4-5-19(23-15-17)21(6-8-22-9-7-21)16-24-10-12-25(13-11-24)20(26)18-3-2-14-27-18/h2-5,14-15,22H,6-13,16H2,1H3
• InChIKey: OLTYIPYWYJTIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine
• Synonyms: 1-(2-furoyl)-4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2258615
• LogD (pH = 7.4): -1.1397946
• Log P: 1.4763675
• Molar Refractivity: 105.3506 cm^3
• Polarizability: 40.425655 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -3.0
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4