4-[(dimethylamino)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol

• ChemBase ID: 509763
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCC(CN(C)C)(O)CCC2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C17H24N6O2/c1-21(2)12-17(25)8-3-10-22(11-9-17)16(24)14-4-6-15(7-5-14)23-13-18-19-20-23/h4-7,13,25H,3,8-12H2,1-2H3
• InChIKey: ZPZOTNTXAUXILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]azepan-4-ol
• Synonyms: 4-[(dimethylamino)methyl]-1-[4-(1H-tetrazol-1-yl)benzoyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369502
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1890802
• LogD (pH = 7.4): -1.6803244
• Log P: 0.08649808
• Molar Refractivity: 98.1423 cm^3
• Polarizability: 36.496166 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.91
• LOG S: -2.24
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4