1-(3,3-diphenylpiperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 831564
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(nnnc1)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C20H21N5O/c26-19(14-25-16-21-22-23-25)24-13-7-12-20(15-24,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16H,7,12-15H2
• InChIKey: JDYPJYOAYOXKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-diphenylpiperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,3-diphenylpiperidin-1-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 3,3-diphenyl-1-(1H-tetrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3320522
• LogD (pH = 7.4): 2.3320522
• Log P: 2.3320522
• Molar Refractivity: 122.9309 cm^3
• Polarizability: 37.94581 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -3.8
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4