1-methyl-4-[3-(phenylamino)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 580343
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2CC(Nc3ccccc3)CCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-24-20-12-6-5-11-18(20)19(14-21(24)26)22(27)25-13-7-10-17(15-25)23-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,17,23H,7,10,13,15H2,1H3
• InChIKey: GKHWJTUTGOSVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(phenylamino)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-4-[3-(phenylamino)piperidine-1-carbonyl]quinolin-2-one
• Synonyms: 4-[(3-anilino-1-piperidinyl)carbonyl]-1-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2991557
• LogD (pH = 7.4): 2.3323288
• Log P: 2.3327687
• Molar Refractivity: 107.5039 cm^3
• Polarizability: 40.251015 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -3.83
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3