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

• ChemBase ID: 685796
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: n1(c(nnc1C1CCN(c2c(C#N)cccn2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C20H27N7O/c1-25-18(14-26-9-6-17(28)7-10-26)23-24-20(25)15-4-11-27(12-5-15)19-16(13-21)3-2-8-22-19/h2-3,8,15,17,28H,4-7,9-12,14H2,1H3
• InChIKey: AZLYMTPIMUPYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179249
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8130584
• LogD (pH = 7.4): 0.13797392
• Log P: 0.18431507
• Molar Refractivity: 110.2634 cm^3
• Polarizability: 40.573257 Å^3
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.14
• LOG S: -2.67
• Polar Surface Area: 94.1 Å^2
• Rotatable Bonds: 4