6-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 846339
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: C(=O)(N1CCN(c2ncc(C#N)cc2)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C17H22N4O2/c1-23-13-17(5-2-6-17)16(22)21-9-7-20(8-10-21)15-4-3-14(11-18)12-19-15/h3-4,12H,2,5-10,13H2,1H3
• InChIKey: MQTWTXXEJKIUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-(4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5304796
• LogD (pH = 7.4): 1.5309138
• Log P: 1.5309194
• Molar Refractivity: 87.7132 cm^3
• Polarizability: 33.118713 Å^3
• Polar Surface Area: 69.46 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: 0.24
• LOG S: -3.27
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 4