4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase ID: 321912
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: N1(C(=O)CN(C(=O)C2CN(C(=O)CC2)C2CCCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C23H31N3O3/c1-16-11-17(2)13-20(12-16)25-10-9-24(15-22(25)28)23(29)18-7-8-21(27)26(14-18)19-5-3-4-6-19/h11-13,18-19H,3-10,14-15H2,1-2H3
• InChIKey: UPFNTCPUYWHDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• Synonyms: 4-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-1-(3,5-dimethylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301982
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0940676
• LogD (pH = 7.4): 2.0940678
• Log P: 2.0940678
• Molar Refractivity: 111.4615 cm^3
• Polarizability: 42.91634 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -3.67
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3