1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 607251
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: N1(C(=O)CCCn2nnnc2)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H24N6O2/c1-14-12-21(15-6-3-4-7-16(15)25-2)10-11-23(14)17(24)8-5-9-22-13-18-19-20-22/h3-4,6-7,13-14H,5,8-12H2,1-2H3
• InChIKey: BSTMBANSSCTLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 4-(2-methoxyphenyl)-2-methyl-1-[4-(1H-tetrazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9935619
• LogD (pH = 7.4): 0.99391747
• Log P: 0.993922
• Molar Refractivity: 108.1198 cm^3
• Polarizability: 35.733646 Å^3
• Polar Surface Area: 76.38 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: 1.15
• LOG S: -2.69
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6