N-[(3-methoxyphenyl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 681613
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)c2nccnc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H26N4O3/c1-28-18-6-2-4-17(12-18)13-24-20(26)8-7-16-5-3-11-25(15-16)21(27)19-14-22-9-10-23-19/h2,4,6,9-10,12,14,16H,3,5,7-8,11,13,15H2,1H3,(H,24,26)
• InChIKey: IWZAHWGYUNVLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(pyrazin-2-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9895132
• LogD (pH = 7.4): 0.9895135
• Log P: 0.9895135
• Molar Refractivity: 105.5197 cm^3
• Polarizability: 40.553394 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -2.36
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7