1-benzyl-4-phenyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 827271
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1(nnn[nH]1)C(NC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1)C
• Canonical SMILES: O=C(C1(CCN(CC1)Cc1ccccc1)c1ccccc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C22H26N6O/c1-17(20-24-26-27-25-20)23-21(29)22(19-10-6-3-7-11-19)12-14-28(15-13-22)16-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3,(H,23,29)(H,24,25,26,27)
• InChIKey: KYBYDKLVPIOUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-phenyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-benzyl-4-phenyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-benzyl-4-phenyl-N-[1-(1H-tetrazol-5-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.046297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6893963
• LogD (pH = 7.4): 0.7161541
• Log P: 0.70839983
• Molar Refractivity: 114.9916 cm^3
• Polarizability: 43.15442 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -3.53
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6