1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 342844
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H29N7O/c1-17-5-4-6-18(13-17)14-25-9-11-26(12-10-25)20(28)16-27-19(21-22-23-27)15-24-7-2-3-8-24/h4-6,13H,2-3,7-12,14-16H2,1H3
• InChIKey: NQTWEOASGBYZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 1-(3-methylbenzyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.50917
• LogD (pH = 7.4): 0.76940644
• Log P: 0.9764793
• Molar Refractivity: 122.3494 cm^3
• Polarizability: 41.653797 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.32
• LOG S: -0.21
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6