1-[3-(4-{[1-(2-methylpropyl)cyclopropyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 519889
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1(c2cc(N3CCC(NC4(CC4)CC(C)C)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: CC(CC1(CC1)NC1CCN(CC1)c1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C22H33N3O/c1-17(2)16-22(10-11-22)23-18-8-13-24(14-9-18)19-5-3-6-20(15-19)25-12-4-7-21(25)26/h3,5-6,15,17-18,23H,4,7-14,16H2,1-2H3
• InChIKey: FTSXKMMMWGXTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{[1-(2-methylpropyl)cyclopropyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(4-{[1-(2-methylpropyl)cyclopropyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-(3-{4-[(1-isobutylcyclopropyl)amino]piperidin-1-yl}phenyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17996442
• LogD (pH = 7.4): 0.27986747
• Log P: 3.0540786
• Molar Refractivity: 107.0402 cm^3
• Polarizability: 41.47933 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -5.16
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8