1-(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 702654
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCC(N3CC(C(=O)O)CCC3)CC2)cc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C19H26N6O2/c26-19(27)16-2-1-9-25(13-16)17-7-10-24(11-8-17)12-14-3-5-15(6-4-14)18-20-22-23-21-18/h3-6,16-17H,1-2,7-13H2,(H,26,27)(H,20,21,22,23)
• InChIKey: QTFNHZXHIILRDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 1'-[4-(2H-tetrazol-5-yl)benzyl]-1,4'-bipiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6505568
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3448179
• LogD (pH = 7.4): -1.2222761
• Log P: -1.2457558
• Molar Refractivity: 115.6419 cm^3
• Polarizability: 39.86532 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.81
• LOG S: -5.52
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5