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

• ChemBase ID: 700596
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(CC(NC(=O)CCc2nccnc2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCc1cnccn1)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)14-19-5-7-20(8-6-19)16-27-13-3-4-22(17-27)26-23(28)10-9-21-15-24-11-12-25-21/h5-8,11-12,15,18,22H,3-4,9-10,13-14,16-17H2,1-2H3,(H,26,28)
• InChIKey: HDVZYEKEDSKOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21328616
• LogD (pH = 7.4): 1.986801
• Log P: 2.8091273
• Molar Refractivity: 112.5826 cm^3
• Polarizability: 44.004898 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.99
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7