2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase ID: 675924
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN1CCCCC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H27N7/c1-25-19(15-26-9-3-2-4-10-26)23-24-20(25)17-6-11-27(12-7-17)18-13-16(14-21)5-8-22-18/h5,8,13,17H,2-4,6-7,9-12,15H2,1H3
• InChIKey: CXPDCXRDGCOKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• Synonyms: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.24727301
• LogD (pH = 7.4): 1.582639
• Log P: 1.7166216
• Molar Refractivity: 108.6811 cm^3
• Polarizability: 39.938343 Å^3
• Polar Surface Area: 73.87 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: 1.71
• LOG S: -2.58
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 4