4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 860738
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CC(=O)N(Cc2ccc(cc2)C)CC1)O
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C22H31N3O3/c1-17-3-5-18(6-4-17)13-24-12-11-23(15-20(24)26)16-22(28)9-2-10-25(21(22)27)14-19-7-8-19/h3-6,19,28H,2,7-16H2,1H3
• InChIKey: SWDIBMAXTIWACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1-(4-methylbenzyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.441678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.053572986
• LogD (pH = 7.4): 1.1985981
• Log P: 1.2775116
• Molar Refractivity: 108.5586 cm^3
• Polarizability: 42.09421 Å^3
• Polar Surface Area: 64.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.72
• Polar Surface Area: 64.09 Å^2