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

• ChemBase ID: 555022
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)CN(C(=O)CCCn2ncnc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H23N5O3/c1-26-16-5-2-4-15(10-16)11-21-8-9-22(12-18(21)25)17(24)6-3-7-23-14-19-13-20-23/h2,4-5,10,13-14H,3,6-9,11-12H2,1H3
• InChIKey: QMTUAOJEGFYRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416948
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12792242
• LogD (pH = 7.4): -0.12768035
• Log P: -0.12767726
• Molar Refractivity: 108.0971 cm^3
• Polarizability: 36.6683 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.22
• LOG S: -2.93
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7