N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 698426
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: n1(nnnc1)c1ccc(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cnnn1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33N7O/c1-3-27(22(30)19-4-6-21(7-5-19)29-17-23-24-25-29)16-18-8-14-28(15-9-18)20-10-12-26(2)13-11-20/h4-7,17-18,20H,3,8-16H2,1-2H3
• InChIKey: IOLNSIDUHNXLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.905083
• LogD (pH = 7.4): -1.5786427
• Log P: 1.1796836
• Molar Refractivity: 122.3335 cm^3
• Polarizability: 45.867596 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.76
• LOG S: -1.8
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5