1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 319070
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H23N5O3/c1-26-16-6-3-2-5-15(16)18(25)22-11-9-21(10-12-22)17(24)7-4-8-23-14-19-13-20-23/h2-3,5-6,13-14H,4,7-12H2,1H3
• InChIKey: SDTKPLWOHSVLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 1-(2-methoxybenzoyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.12892483
• LogD (pH = 7.4): 0.129167
• Log P: 0.12917009
• Molar Refractivity: 108.7451 cm^3
• Polarizability: 36.462513 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.55
• LOG S: -2.65
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6