2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 422622
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1(nnnc1)c1cc(c(C(=O)NCCC2CN(CCC2)C)cc1)O
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C16H22N6O2/c1-21-8-2-3-12(10-21)6-7-17-16(24)14-5-4-13(9-15(14)23)22-11-18-19-20-22/h4-5,9,11-12,23H,2-3,6-8,10H2,1H3,(H,17,24)
• InChIKey: XPTCOELMXDXDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.001161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.875738
• LogD (pH = 7.4): -0.40738747
• Log P: 0.13072875
• Molar Refractivity: 93.819 cm^3
• Polarizability: 34.64756 Å^3
• Polar Surface Area: 96.17 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: 1.3
• LOG S: -2.14
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 5