4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 839858
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-15-6-2-5-9-19(15)27-16-10-12-25(13-11-16)21(26)18-8-4-3-7-17(18)20-22-14-23-24-20/h2-9,14,16H,10-13H2,1H3,(H,22,23,24)
• InChIKey: AWZWPAGVUBELJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• Synonyms: 4-(2-methylphenoxy)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.343397
• LogD (pH = 7.4): 3.3278754
• Log P: 3.3436382
• Molar Refractivity: 116.2278 cm^3
• Polarizability: 39.880005 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.58
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4