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

• ChemBase ID: 386585
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCCC(C1)CCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C21H23N5O2/c27-20-13-18(26-15-22-23-24-26)10-11-19(20)21(28)25-12-4-7-17(14-25)9-8-16-5-2-1-3-6-16/h1-3,5-6,10-11,13,15,17,27H,4,7-9,12,14H2
• InChIKey: JHJWCTJSFQEAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.8933775
• Molar Refractivity: 109.7562 cm^3
• Polarizability: 40.778584 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.000298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8920171
• LogD (pH = 7.4): 3.7969189

供应商提供(Chembridge)

• Log P: 2.78
• LOG S: -3.75
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1