4-(piperidin-1-ylmethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase ID: 737841
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1nc([nH]n1)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C15H20N6O/c22-15(16-10-14-17-19-20-18-14)13-6-4-12(5-7-13)11-21-8-2-1-3-9-21/h4-7H,1-3,8-11H2,(H,16,22)(H,17,18,19,20)
• InChIKey: CDLHTIOOXXBUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• Synonyms: 4-(1-piperidinylmethyl)-N-(1H-tetrazol-5-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1126404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1363665
• LogD (pH = 7.4): -1.1022587
• Log P: -1.1130284
• Molar Refractivity: 86.918 cm^3
• Polarizability: 31.51817 Å^3
• Polar Surface Area: 86.8 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: 0.41
• LOG S: -1.74
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5