N-[1-(pyrazin-2-yl)piperidin-3-yl]-3-(pyridin-3-yl)propanamide

• ChemBase ID: 688810
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: N1(c2nccnc2)CC(NC(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1cnccn1)CCc1cccnc1
• InChI: InChI=1S/C17H21N5O/c23-17(6-5-14-3-1-7-18-11-14)21-15-4-2-10-22(13-15)16-12-19-8-9-20-16/h1,3,7-9,11-12,15H,2,4-6,10,13H2,(H,21,23)
• InChIKey: LYKSCVVZBRXXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)piperidin-3-yl]-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)piperidin-3-yl]-3-(pyridin-3-yl)propanamide
• Synonyms: N-(1-pyrazin-2-ylpiperidin-3-yl)-3-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69704396
• LogD (pH = 7.4): 0.78774214
• Log P: 0.7890657
• Molar Refractivity: 88.2571 cm^3
• Polarizability: 33.584026 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -1.07
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5