(3S)-3-benzyl-4-(cyclopentylmethyl)piperazin-2-one

• ChemBase ID: 496411
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)CC1CCCC1
• Canonical SMILES: O=C1NCCN([C@H]1Cc1ccccc1)CC1CCCC1
• InChI: InChI=1S/C17H24N2O/c20-17-16(12-14-6-2-1-3-7-14)19(11-10-18-17)13-15-8-4-5-9-15/h1-3,6-7,15-16H,4-5,8-13H2,(H,18,20)/t16-/m0/s1
• InChIKey: AMRGTWCKMXUKID-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-(cyclopentylmethyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-(cyclopentylmethyl)piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-(cyclopentylmethyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.587751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5446434
• LogD (pH = 7.4): 2.2721837
• Log P: 2.8081665
• Molar Refractivity: 81.0795 cm^3
• Polarizability: 31.873701 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.41
• LOG S: -3.25
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4