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

• ChemBase ID: 630605
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)Nc1ccc(n2nnnc2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H22N6O2/c1-28-18-6-4-5-15(13-18)19-7-2-3-12-25(19)20(27)22-16-8-10-17(11-9-16)26-14-21-23-24-26/h4-6,8-11,13-14,19H,2-3,7,12H2,1H3,(H,22,27)
• InChIKey: STGDXCZXBLJKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.839122
• LogD (pH = 7.4): 2.839122
• Log P: 2.839122
• Molar Refractivity: 109.214 cm^3
• Polarizability: 40.421093 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.9
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4