4-phenyl-N-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 582424
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C(=O)(N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C23H25N5O2/c29-22(15-28-17-24-16-26-28)27-12-4-5-18(14-27)13-25-23(30)21-10-8-20(9-11-21)19-6-2-1-3-7-19/h1-3,6-11,16-18H,4-5,12-15H2,(H,25,30)
• InChIKey: UGXLCMMEZIXWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-phenyl-N-({1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-({1-[2-(1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8663558
• LogD (pH = 7.4): 1.8665582
• Log P: 1.8665607
• Molar Refractivity: 127.1872 cm^3
• Polarizability: 44.8352 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -4.94
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6