2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 786678
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(N2CCN(C/C(=C/c3occc3)/C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C18H20N4O/c1-15(12-17-5-3-11-23-17)14-21-7-9-22(10-8-21)18-16(13-19)4-2-6-20-18/h2-6,11-12H,7-10,14H2,1H3/b15-12+
• InChIKey: KTRJNHLSPJENLV-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5513313
• LogD (pH = 7.4): 2.7160344
• Log P: 2.7992873
• Molar Refractivity: 92.019 cm^3
• Polarizability: 34.22575 Å^3
• Polar Surface Area: 56.3 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: 2.16
• LOG S: -2.55
• Polar Surface Area: 56.3 Å^2
• Rotatable Bonds: 4