1-[3-(4-{[2-(5-methylfuran-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 760156
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(c2cc(N3CCC(CC3)NCCc3oc(cc3)C)ccc2)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)N1CCC(CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C22H29N3O2/c1-17-7-8-21(27-17)9-12-23-18-10-14-24(15-11-18)19-4-2-5-20(16-19)25-13-3-6-22(25)26/h2,4-5,7-8,16,18,23H,3,6,9-15H2,1H3
• InChIKey: BIAGMRDPVYQYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[2-(5-methylfuran-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{[2-(5-methylfuran-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[3-(4-{[2-(5-methyl-2-furyl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1062385
• LogD (pH = 7.4): -0.20464514
• Log P: 2.098068
• Molar Refractivity: 108.5358 cm^3
• Polarizability: 41.13569 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.78
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6