3-benzoyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase ID: 748016
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: C(=O)(N1CC(C(=O)c2ccccc2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H19N5O2/c26-18(14-7-2-1-3-8-14)15-9-6-12-25(13-15)20(27)17-11-5-4-10-16(17)19-21-23-24-22-19/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,21,22,23,24)
• InChIKey: GUFITDKFOQUARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-benzoyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• Synonyms: phenyl{1-[2-(1H-tetrazol-5-yl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1332846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3456349
• LogD (pH = 7.4): 0.932584
• Log P: 2.5350554
• Molar Refractivity: 114.337 cm^3
• Polarizability: 38.47089 Å^3
• Polar Surface Area: 91.84 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: 1.23
• LOG S: -2.88
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4