N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 848521
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1(nnnc1)c1ccc(C(=O)N[C@@H]2[C@@H](N3CCCCC3)COC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C17H22N6O2/c24-17(13-4-6-14(7-5-13)23-12-18-20-21-23)19-15-10-25-11-16(15)22-8-2-1-3-9-22/h4-7,12,15-16H,1-3,8-11H2,(H,19,24)/t15-,16-/m0/s1
• InChIKey: QOJFDZWQKCEEEE-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247317
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3771632
• LogD (pH = 7.4): 0.34243298
• Log P: 0.85503083
• Molar Refractivity: 95.544 cm^3
• Polarizability: 35.845947 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -3.4
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4