2-phenyl-1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethan-1-ol

• ChemBase ID: 571571
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)cccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1)Cc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c27-19(14-15-6-2-1-3-7-15)16-10-12-26(13-11-16)21(28)18-9-5-4-8-17(18)20-22-24-25-23-20/h1-9,16,19,27H,10-14H2,(H,22,23,24,25)
• InChIKey: VJGJCGZZGFUATB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.213948
• LogD (pH = 7.4): 0.80088884
• Log P: 2.4033601
• Molar Refractivity: 119.8721 cm^3
• Polarizability: 40.799892 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -2.83
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 5