N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-amine

• ChemBase ID: 822386
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H22N6O2/c1-2-6-17(7-3-1)26-20(22-23-24-26)25-10-4-5-16(14-25)21-15-8-9-18-19(13-15)28-12-11-27-18/h1-3,6-9,13,16,21H,4-5,10-12,14H2
• InChIKey: MWWXWTSJMCXCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-phenyl-1H-tetrazol-5-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8835511
• LogD (pH = 7.4): 3.0534964
• Log P: 3.05616
• Molar Refractivity: 109.3462 cm^3
• Polarizability: 40.316364 Å^3
• Polar Surface Area: 77.33 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: 2.0
• LOG S: -3.67
• Polar Surface Area: 77.33 Å^2
• Rotatable Bonds: 4