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

• ChemBase ID: 718804
• Molecular Formular: C16H21N7
• Molecular Mass: 311.38484
• Monoisotopic Mass: 311.18584371
• SMILES: c1(N2CCC(NC(Cn3ncnc3)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(Cn1cncn1)C
• InChI: InChI=1S/C16H21N7/c1-13(10-23-12-18-11-20-23)21-15-4-7-22(8-5-15)16-14(9-17)3-2-6-19-16/h2-3,6,11-13,15,21H,4-5,7-8,10H2,1H3
• InChIKey: FCJRTDSDXISGMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.291373
• LogD (pH = 7.4): -1.4508123
• Log P: 0.91756546
• Molar Refractivity: 101.1065 cm^3
• Polarizability: 33.37839 Å^3
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -2.24
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 5