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

• ChemBase ID: 679367
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CC(OCc3ccccc3)CCC2)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H22N6O2/c27-20(22-17-8-4-9-18(12-17)26-15-21-23-24-26)25-11-5-10-19(13-25)28-14-16-6-2-1-3-7-16/h1-4,6-9,12,15,19H,5,10-11,13-14H2,(H,22,27)
• InChIKey: UIGCLHZGFNJZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.139404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5052493
• LogD (pH = 7.4): 2.5052485
• Log P: 2.5052493
• Molar Refractivity: 109.1933 cm^3
• Polarizability: 40.43843 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.62
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5