4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 401075
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c(Oc3cnccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-14-22-19(25-24-14)15-8-11-26(12-9-15)20(27)23-17-6-2-3-7-18(17)28-16-5-4-10-21-13-16/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: LUBZYQOJFLYUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• Synonyms: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.135808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2810962
• LogD (pH = 7.4): 2.3198228
• Log P: 2.328137
• Molar Refractivity: 107.1978 cm^3
• Polarizability: 39.707836 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -3.34
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4