6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase ID: 421000
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2nc(C#N)ccc2)CCC1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H27N7/c1-25-19(15-26-10-3-2-4-11-26)23-24-20(25)16-7-6-12-27(14-16)18-9-5-8-17(13-21)22-18/h5,8-9,16H,2-4,6-7,10-12,14-15H2,1H3
• InChIKey: ZRIYAJNDGOMOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• Synonyms: 6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.79505306
• LogD (pH = 7.4): 2.1260839
• Log P: 2.2583795
• Molar Refractivity: 108.1551 cm^3
• Polarizability: 39.944054 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: 1.84
• LOG S: -2.69
• Polar Surface Area: 73.87 Å^2
• Rotatable Bonds: 4