N-[(2-chlorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 421319
• Molecular Formular: C21H25ClN4O2
• Molecular Mass: 400.9018
• Monoisotopic Mass: 400.16660374
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H25ClN4O2/c1-15-11-24-19(13-23-15)21(28)26-10-4-5-16(14-26)8-9-20(27)25-12-17-6-2-3-7-18(17)22/h2-3,6-7,11,13,16H,4-5,8-10,12,14H2,1H3,(H,25,27)
• InChIKey: CWHFVLIFARJQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(5-methylpyrazine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(5-methyl-2-pyrazinyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.882598
• LogD (pH = 7.4): 1.8825996
• Log P: 1.8825996
• Molar Refractivity: 108.4528 cm^3
• Polarizability: 41.677765 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: 1.73
• LOG S: -5.4
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6