1-(3-methylpyridin-2-yl)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine

• ChemBase ID: 706620
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C22H30N4O2/c1-17-7-6-10-23-21(17)25-13-15-26(16-14-25)22(27)20-9-8-19(28-20)18(2)24-11-4-3-5-12-24/h6-10,18H,3-5,11-16H2,1-2H3
• InChIKey: CZJPSDODVZRJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• Synonyms: 1-(3-methyl-2-pyridinyl)-4-{5-[1-(1-piperidinyl)ethyl]-2-furoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.568604
• LogD (pH = 7.4): 2.2428405
• Log P: 3.0882702
• Molar Refractivity: 112.0481 cm^3
• Polarizability: 41.95609 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.72
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 4