2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 402131
• Molecular Formular: C22H31N7O3
• Molecular Mass: 441.52664
• Monoisotopic Mass: 441.24883789
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C22H31N7O3/c30-22(16-29-21(23-24-25-29)15-26-7-3-1-2-4-8-26)28-11-9-27(10-12-28)14-18-5-6-19-20(13-18)32-17-31-19/h5-6,13H,1-4,7-12,14-17H2
• InChIKey: KTUMZCKJAVVHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
• Synonyms: 1-[(1-{2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.8711252
• Log P: 0.9754287
• Molar Refractivity: 132.2771 cm^3
• Polarizability: 46.069035 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.0259794

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: 0.46
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 9
• H Donor: 0