N,N-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}azepan-4-amine

• ChemBase ID: 488856
• Molecular Formular: C22H28N6
• Molecular Mass: 376.49792
• Monoisotopic Mass: 376.23754493
• SMILES: c1(n(nnn1)Cc1ccc(c2ccccc2)cc1)N1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)c1nnnn1Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H28N6/c1-26(2)21-9-6-15-27(16-14-21)22-23-24-25-28(22)17-18-10-12-20(13-11-18)19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,6,9,14-17H2,1-2H3
• InChIKey: DOXXCFDCCFCBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1H-1,2,3,4-tetrazol-5-yl}azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-{1-[(4-phenylphenyl)methyl]-1,2,3,4-tetrazol-5-yl}azepan-4-amine
• Synonyms: 1-[1-(4-biphenylylmethyl)-1H-tetrazol-5-yl]-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6115727
• LogD (pH = 7.4): 1.6044561
• Log P: 4.060873
• Molar Refractivity: 127.281 cm^3
• Polarizability: 44.38719 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -3.41
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5