2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide

• ChemBase ID: 678621
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(Cc2c(C)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C18H25N7O2/c1-13-5-2-3-6-14(13)12-25-10-9-20-18(27)15(25)11-17(26)19-8-4-7-16-21-23-24-22-16/h2-3,5-6,15H,4,7-12H2,1H3,(H,19,26)(H,20,27)(H,21,22,23,24)
• InChIKey: UVHALRKIPDNLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• Synonyms: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-tetrazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4426064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8128548
• LogD (pH = 7.4): -1.5826949
• Log P: -1.7625581
• Molar Refractivity: 103.3792 cm^3
• Polarizability: 38.41749 Å^3
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.83
• LOG S: -2.51
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 8