4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 647046
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Oc3c(Cl)cccc3)CC2)C1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-13(2)22-12-14(11-18(22)23)19(24)21-9-7-15(8-10-21)25-17-6-4-3-5-16(17)20/h3-6,13-15H,7-12H2,1-2H3
• InChIKey: BAVFFVFPBGQHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1-isopropylpyrrolidin-2-one
• Synonyms: 4-{[4-(2-chlorophenoxy)-1-piperidinyl]carbonyl}-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6927668
• LogD (pH = 7.4): 1.6927671
• Log P: 1.6927671
• Molar Refractivity: 96.8125 cm^3
• Polarizability: 37.81935 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -4.05
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4