2-{4-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 320631
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(C(=O)N2CCN(c3c(C#N)cccn3)CC2)oc(cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)N1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C22H20N4O3/c1-28-18-6-2-4-16(14-18)19-7-8-20(29-19)22(27)26-12-10-25(11-13-26)21-17(15-23)5-3-9-24-21/h2-9,14H,10-13H2,1H3
• InChIKey: QJXFCBXVXNGOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{4-[5-(3-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 2-{4-[5-(3-methoxyphenyl)-2-furoyl]piperazin-1-yl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7112832
• LogD (pH = 7.4): 2.71215
• Log P: 2.7121613
• Molar Refractivity: 109.2244 cm^3
• Polarizability: 41.808147 Å^3
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.34
• LOG S: -4.29
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4