1-[(4-methoxyphenyl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazin-2-one

• ChemBase ID: 863843
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: N1(C(=O)CN(C(=O)CCn2cnnc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCn1cnnc1
• InChI: InChI=1S/C17H21N5O3/c1-25-15-4-2-14(3-5-15)10-21-8-9-22(11-17(21)24)16(23)6-7-20-12-18-19-13-20/h2-5,12-13H,6-11H2,1H3
• InChIKey: KOLNDOSIXZTHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-[3-(1,2,4-triazol-4-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(4-methoxybenzyl)-4-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416927
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0132
• LogD (pH = 7.4): -1.012928
• Log P: -1.0129246
• Molar Refractivity: 93.3323 cm^3
• Polarizability: 34.84389 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: -0.44
• LOG S: -2.64
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6