1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 693664
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1nn(cn1)CCCC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H22N6O3/c1-26-15-5-2-4-14(12-15)17(25)22-10-8-21(9-11-22)16(24)6-3-7-23-13-18-19-20-23/h2,4-5,12-13H,3,6-11H2,1H3
• InChIKey: WPBWBPZPHQGMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.23270473
• LogD (pH = 7.4): -0.23270445
• Log P: -0.23270443
• Molar Refractivity: 108.1442 cm^3
• Polarizability: 35.634895 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.01
• LOG S: -3.13
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6