pyridin-2-yl(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 436865
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCC(C(c3ncccc3)O)CC2)cc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H22N6O/c26-18(17-3-1-2-10-20-17)15-8-11-25(12-9-15)13-14-4-6-16(7-5-14)19-21-23-24-22-19/h1-7,10,15,18,26H,8-9,11-13H2,(H,21,22,23,24)
• InChIKey: RQBYVVVMLXSNAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: pyridin-2-yl(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)methanol
• Synonyms: pyridin-2-yl{1-[4-(2H-tetrazol-5-yl)benzyl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.400288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4390401
• LogD (pH = 7.4): 1.1066289
• Log P: 1.2674289
• Molar Refractivity: 112.184 cm^3
• Polarizability: 38.653038 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.19
• LOG S: -0.46
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 5