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

• ChemBase ID: 571589
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C25H29N5O2/c31-24(9-5-15-30-19-26-18-28-30)29-14-4-6-20(17-29)16-27-25(32)23-12-10-22(11-13-23)21-7-2-1-3-8-21/h1-3,7-8,10-13,18-20H,4-6,9,14-17H2,(H,27,32)
• InChIKey: ASPASVJXJHISQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.391989
• LogD (pH = 7.4): 2.3922315
• Log P: 2.3922346
• Molar Refractivity: 136.6416 cm^3
• Polarizability: 48.52194 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -5.68
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8