1-(3-methoxybenzoyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase ID: 765891
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H20N6O3/c1-29-15-6-4-5-14(13-15)19(27)25-9-11-26(12-10-25)20(28)17-8-3-2-7-16(17)18-21-23-24-22-18/h2-8,13H,9-12H2,1H3,(H,21,22,23,24)
• InChIKey: HDUUIEBPZKUTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-(3-methoxybenzoyl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• Synonyms: 1-(3-methoxybenzoyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.132871
• LogD (pH = 7.4): -0.2801569
• Log P: 1.3223155
• Molar Refractivity: 119.747 cm^3
• Polarizability: 40.117535 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.12
• LOG S: -3.27
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4