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

• ChemBase ID: 431992
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(C(=O)CCC1)C1CN(Cc2ccc(N(c3ccccc3)C)cc2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C23H29N3O/c1-24(20-7-3-2-4-8-20)21-13-11-19(12-14-21)17-25-15-5-9-22(18-25)26-16-6-10-23(26)27/h2-4,7-8,11-14,22H,5-6,9-10,15-18H2,1H3
• InChIKey: MUPNUESJHSMNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71973526
• LogD (pH = 7.4): 2.4841352
• Log P: 3.5163507
• Molar Refractivity: 110.3804 cm^3
• Polarizability: 42.61614 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -4.76
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5