2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide

• ChemBase ID: 633045
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(Cc2ccccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C17H23N7O2/c25-16(18-8-4-7-15-20-22-23-21-15)11-14-17(26)19-9-10-24(14)12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,18,25)(H,19,26)(H,20,21,22,23)
• InChIKey: DAGQDILAFQIJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1H-tetrazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4414434
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2477477
• LogD (pH = 7.4): -2.072823
• Log P: -2.198716
• Molar Refractivity: 98.338 cm^3
• Polarizability: 36.65832 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: -0.1
• LOG S: -3.03
• Polar Surface Area: 115.9 Å^2
• Rotatable Bonds: 8