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

• ChemBase ID: 755810
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)CN1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c1-25-19(16-26-11-4-2-3-5-12-26)23-24-20(25)17-8-13-27(14-9-17)21(28)18-7-6-10-22-15-18/h6-7,10,15,17H,2-5,8-9,11-14,16H2,1H3
• InChIKey: YZDUNCAWVWMZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC Traditional name: 1-({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• Synonyms: 1-({4-methyl-5-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9705581
• LogD (pH = 7.4): 0.61416036
• Log P: 0.9005851
• Molar Refractivity: 111.6902 cm^3
• Polarizability: 41.721912 Å^3
• Polar Surface Area: 67.15 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: 1.0
• LOG S: -2.84
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4