1-(4-benzylpiperazin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase ID: 505940
• Molecular Formular: C21H31N7O2
• Molecular Mass: 413.51654
• Monoisotopic Mass: 413.25392327
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(Cc2ccccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O2/c29-21(27-11-9-25(10-12-27)17-19-5-2-1-3-6-19)7-4-8-28-20(22-23-24-28)18-26-13-15-30-16-14-26/h1-3,5-6H,4,7-18H2
• InChIKey: AYDCBDGAAQDAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• Synonyms: 4-({1-[4-(4-benzyl-1-piperazinyl)-4-oxobutyl]-1H-tetrazol-5-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.2966433
• LogD (pH = 7.4): 0.18482547
• Log P: 0.36443394
• Molar Refractivity: 128.2961 cm^3
• Polarizability: 44.274887 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.3
• LOG S: 0.51
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8