5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one

• ChemBase ID: 360050
• Molecular Formular: C23H31ClN4O3
• Molecular Mass: 446.97024
• Monoisotopic Mass: 446.20846855
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C23H31ClN4O3/c24-19-5-1-2-6-20(19)25-13-15-27(16-14-25)23(31)18-8-9-22(30)28(17-18)12-4-11-26-10-3-7-21(26)29/h1-2,5-6,18H,3-4,7-17H2
• InChIKey: GRERMWXRRYUVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• IUPAC Traditional name: 5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• Synonyms: 5-{[4-(2-chlorophenyl)-1-piperazinyl]carbonyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98247916
• LogD (pH = 7.4): 0.9824829
• Log P: 0.98248297
• Molar Refractivity: 120.8615 cm^3
• Polarizability: 46.12888 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.12
• LOG S: -2.05
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 6