4-methoxy-1-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine

• ChemBase ID: 397719
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1nc([nH]n1)c1c(CN2CCC(CC2)OC)cccc1
• Canonical SMILES: COC1CCN(CC1)Cc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H19N5O/c1-20-12-6-8-19(9-7-12)10-11-4-2-3-5-13(11)14-15-17-18-16-14/h2-5,12H,6-10H2,1H3,(H,15,16,17,18)
• InChIKey: AHZDMWYLNSBDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-methoxy-1-{[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine
• Synonyms: 4-methoxy-1-[2-(1H-tetrazol-5-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1896577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.87579757
• LogD (pH = 7.4): -0.84037226
• Log P: -0.85012734
• Molar Refractivity: 90.4384 cm^3
• Polarizability: 30.039242 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -1.68
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4