2-[1-(furan-2-ylmethyl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 409344
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nn[nH]n1)c1ccc(CN2CC(N(Cc3occc3)CC2)CCO)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H24N6O2/c26-10-7-17-13-24(8-9-25(17)14-18-2-1-11-27-18)12-15-3-5-16(6-4-15)19-20-22-23-21-19/h1-6,11,17,26H,7-10,12-14H2,(H,20,21,22,23)
• InChIKey: VAKCJAGLSBPAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-2-ylmethyl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-2-ylmethyl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-{1-(2-furylmethyl)-4-[4-(2H-tetrazol-5-yl)benzyl]piperazin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6589184
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.49674514
• LogD (pH = 7.4): 1.1678419
• Log P: 1.2089376
• Molar Refractivity: 115.8444 cm^3
• Polarizability: 39.788742 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.46
• LOG S: -2.98
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 7