4-phenyl-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase ID: 461373
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(=O)CCc2nccnc2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C26H28N4O2/c31-25(13-12-24-18-27-14-15-28-24)30-16-4-5-20(19-30)17-29-26(32)23-10-8-22(9-11-23)21-6-2-1-3-7-21/h1-3,6-11,14-15,18,20H,4-5,12-13,16-17,19H2,(H,29,32)
• InChIKey: KHZAVINWYSRVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-phenyl-N-({1-[3-(pyrazin-2-yl)propanoyl]piperidin-3-yl}methyl)benzamide
• Synonyms: N-({1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1681201
• LogD (pH = 7.4): 2.168125
• Log P: 2.1681252
• Molar Refractivity: 124.1961 cm^3
• Polarizability: 48.97315 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -5.83
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7