1-[3-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 766006
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: N1(c2cc(N3CCC(N4CC5N(CC4)CCC5)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)N1CCC(CC1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C22H32N4O/c27-22-7-3-11-26(22)20-5-1-4-19(16-20)24-12-8-18(9-13-24)25-15-14-23-10-2-6-21(23)17-25/h1,4-5,16,18,21H,2-3,6-15,17H2
• InChIKey: LFXXUSOMMCTJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-{3-[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-piperidinyl]phenyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7086104
• LogD (pH = 7.4): -0.5760471
• Log P: 1.7495593
• Molar Refractivity: 110.0732 cm^3
• Polarizability: 42.271267 Å^3
• Polar Surface Area: 30.03 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: 3.01
• LOG S: -4.46
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 3