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

• ChemBase ID: 572937
• Molecular Formular: C14H23N7O2
• Molecular Mass: 321.37812
• Monoisotopic Mass: 321.19132301
• SMILES: C1(N(C(=O)CCCn2nnnc2)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCCn1cnnn1
• InChI: InChI=1S/C14H23N7O2/c22-13(4-3-8-20-11-16-17-18-20)21-9-5-15-10-12(21)14(23)19-6-1-2-7-19/h11-12,15H,1-10H2
• InChIKey: ZRHKMWZSDQUGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.851395
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.375487
• LogD (pH = 7.4): -1.9695661
• Log P: -1.8030033
• Molar Refractivity: 96.4311 cm^3
• Polarizability: 31.915462 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.9
• LOG S: -2.08
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5