N-[3-(3-methylphenyl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 337951
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cnccn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C26H28N4O2/c1-19-5-2-6-20(15-19)21-7-3-9-23(16-21)29-26(32)22-8-4-14-30(18-22)25(31)11-10-24-17-27-12-13-28-24/h2-3,5-7,9,12-13,15-17,22H,4,8,10-11,14,18H2,1H3,(H,29,32)
• InChIKey: REBYUCQVHDFYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)phenyl]-1-[3-(pyrazin-2-yl)propanoyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9585056
• LogD (pH = 7.4): 2.95851
• Log P: 2.9585102
• Molar Refractivity: 125.5272 cm^3
• Polarizability: 49.10383 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -6.06
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6