3-phenyl-N-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide

• ChemBase ID: 727175
• Molecular Formular: C26H31N5O
• Molecular Mass: 429.55724
• Monoisotopic Mass: 429.25286064
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCCc1nccnc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1nccnc1)CCc1ccccc1
• InChI: InChI=1S/C26H31N5O/c32-26(11-6-21-4-2-1-3-5-21)30-23-7-9-25(10-8-23)31-18-13-22(14-19-31)28-15-12-24-20-27-16-17-29-24/h1-5,7-10,16-17,20,22,28H,6,11-15,18-19H2,(H,30,32)
• InChIKey: SAVSURIOOLEVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 3-phenyl-N-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide
• Synonyms: 3-phenyl-N-[4-(4-{[2-(2-pyrazinyl)ethyl]amino}-1-piperidinyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35355702
• LogD (pH = 7.4): 0.59250784
• Log P: 2.8492796
• Molar Refractivity: 129.3049 cm^3
• Polarizability: 49.209385 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -5.81
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 9