4-(4-methylphenoxy)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 382357
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nnn[nH]1)C(NC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H22N6O2/c1-11-3-5-13(6-4-11)24-16(7-9-17-10-8-16)15(23)18-12(2)14-19-21-22-20-14/h3-6,12,17H,7-10H2,1-2H3,(H,18,23)(H,19,20,21,22)
• InChIKey: HSFWCVMVNAEXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-methylphenoxy)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 4-(4-methylphenoxy)-N-[1-(1H-tetrazol-5-yl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0462723
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0503929
• LogD (pH = 7.4): -1.0350535
• Log P: -1.0359462
• Molar Refractivity: 91.2562 cm^3
• Polarizability: 34.196793 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.22
• LOG S: -2.73
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5