1-[3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 397014
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O)C
• InChI: InChI=1S/C25H31N3O2/c1-18(2)19-10-12-21(13-11-19)26-22-7-4-14-27(17-22)25(30)20-6-3-8-23(16-20)28-15-5-9-24(28)29/h3,6,8,10-13,16,18,22,26H,4-5,7,9,14-15,17H2,1-2H3
• InChIKey: QYVIKLXRMHBMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[3-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4846056
• LogD (pH = 7.4): 3.5836682
• Log P: 3.5850904
• Molar Refractivity: 121.4888 cm^3
• Polarizability: 45.65287 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.65
• LOG S: -6.48
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4