N-(1-cycloheptylpiperidin-3-yl)-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase ID: 632179
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1c(n[nH]c1CC(=O)NC1CN(C2CCCCCC2)CCC1)c1cnccc1
• Canonical SMILES: O=C(Cc1[nH]nc(n1)c1cccnc1)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c28-20(13-19-24-21(26-25-19)16-7-5-11-22-14-16)23-17-8-6-12-27(15-17)18-9-3-1-2-4-10-18/h5,7,11,14,17-18H,1-4,6,8-10,12-13,15H2,(H,23,28)(H,24,25,26)
• InChIKey: DKLFRIHCSRCTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 120.5229 cm^3
• Polarizability: 42.692596 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.4739733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18173018
• LogD (pH = 7.4): 0.70729584
• Log P: 0.75719696

供应商提供(Chembridge)

• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -4.36