4-cyclopentyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 761406
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: C1(CC(=O)N2CCN(Cc3sccc3)CC2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccs1)C1CCCC1
• InChI: InChI=1S/C20H30N4O2S/c25-19(23-11-9-22(10-12-23)15-17-6-3-13-27-17)14-18-20(26)21-7-8-24(18)16-4-1-2-5-16/h3,6,13,16,18H,1-2,4-5,7-12,14-15H2,(H,21,26)
• InChIKey: URIKMFUYYSFCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-cyclopentyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-cyclopentyl-3-{2-oxo-2-[4-(2-thienylmethyl)-1-piperazinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0938644
• LogD (pH = 7.4): 0.8623821
• Log P: 1.3198991
• Molar Refractivity: 106.9333 cm^3
• Polarizability: 41.741676 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -0.68
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5