N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 793119
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H26N6O/c1-3-4-12-24-17(20-21-22-24)19-18(25)23-11-7-9-15(13-23)16-10-6-5-8-14(16)2/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3,(H,19,20,22,25)
• InChIKey: RTGLNFMGPYRSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-3-(2-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.753922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.574712
• LogD (pH = 7.4): 3.5570874
• Log P: 3.574942
• Molar Refractivity: 111.9644 cm^3
• Polarizability: 36.705776 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -5.08
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5