3-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase ID: 712645
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(c(nc(n1)CC(C)C)C1CN(C(=O)N)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CCCN(C1)C(=O)N)CC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)11-17-21-18(14-7-6-10-23(12-14)19(20)25)24(22-17)15-8-4-5-9-16(15)26-3/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H2,20,25)
• InChIKey: JJYVVYOUFRZVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• Synonyms: 3-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.24223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8384798
• LogD (pH = 7.4): 2.8385007
• Log P: 2.838501
• Molar Refractivity: 101.4188 cm^3
• Polarizability: 38.99589 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.41
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 5