1-cyclopentyl-4-(4-methylpyrimidin-2-yl)piperazin-2-one

• ChemBase ID: 368915
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(N2CC(=O)N(CC2)C2CCCC2)nc(ccn1)C
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nccc(n1)C
• InChI: InChI=1S/C14H20N4O/c1-11-6-7-15-14(16-11)17-8-9-18(13(19)10-17)12-4-2-3-5-12/h6-7,12H,2-5,8-10H2,1H3
• InChIKey: CXCCHHRWWZLXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-(4-methylpyrimidin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-(4-methylpyrimidin-2-yl)piperazin-2-one
• Synonyms: 1-cyclopentyl-4-(4-methylpyrimidin-2-yl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.422192
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2552449
• LogD (pH = 7.4): 1.2693226
• Log P: 1.2695053
• Molar Refractivity: 73.8328 cm^3
• Polarizability: 27.776674 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -2.77
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2