2-(4-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 825110
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: c1(N2CCC(NC(Cn3cncc3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(Cn1cncc1)C
• InChI: InChI=1S/C17H22N6/c1-14(12-22-10-7-19-13-22)21-16-4-8-23(9-5-16)17-15(11-18)3-2-6-20-17/h2-3,6-7,10,13-14,16,21H,4-5,8-9,12H2,1H3
• InChIKey: UOJDGQKEPSMMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{[1-(imidazol-1-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-{[2-(1H-imidazol-1-yl)-1-methylethyl]amino}piperidin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.414124
• LogD (pH = 7.4): -1.3153287
• Log P: 1.2814311
• Molar Refractivity: 90.8805 cm^3
• Polarizability: 34.26014 Å^3
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -1.48
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 5