1-[(3-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 502244
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3cc(OC)ccc3)CCCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H24N6O2/c1-29-19-6-4-5-16(13-19)14-26-12-3-2-7-20(26)21(28)23-17-8-10-18(11-9-17)27-15-22-24-25-27/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,23,28)
• InChIKey: IIAQNUHGGWWOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154332
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0613053
• LogD (pH = 7.4): 2.5542607
• Log P: 2.7690034
• Molar Refractivity: 114.248 cm^3
• Polarizability: 42.650505 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.73
• LOG S: -3.32
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5