1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 576633
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: C(=O)(N1CCN(C(=O)CCn2ncnc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H21N5O3/c1-25-15-4-2-3-14(11-15)17(24)21-9-7-20(8-10-21)16(23)5-6-22-13-18-12-19-22/h2-4,11-13H,5-10H2,1H3
• InChIKey: PPXXGSXSVGMUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 1-(3-methoxybenzoyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15973419
• LogD (pH = 7.4): -0.15949418
• Log P: -0.15949112
• Molar Refractivity: 103.9901 cm^3
• Polarizability: 34.62848 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.47
• LOG S: -2.61
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5