2-[3-(2-methylphenyl)piperidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 648516
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCC(C1)c1ccccc1C)n1cnnn1
• InChI: InChI=1S/C20H21N5O2/c1-14-5-2-3-7-17(14)15-6-4-10-24(12-15)20(27)18-9-8-16(11-19(18)26)25-13-21-22-23-25/h2-3,5,7-9,11,13,15,26H,4,6,10,12H2,1H3
• InChIKey: ZXKSFSKVLDPGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.000047
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5163004
• LogD (pH = 7.4): 3.4211533
• Log P: 3.5176616
• Molar Refractivity: 105.5954 cm^3
• Polarizability: 38.936356 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.26
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3