1-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethyl)piperazin-2-one

• ChemBase ID: 645293
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-27-19-6-4-5-17(13-19)14-25-12-11-24(16-22(25)26)15-18-9-10-23-21-8-3-2-7-20(18)21/h2-10,13H,11-12,14-16H2,1H3
• InChIKey: ZDUANELAHJFKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethyl)piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-(4-quinolinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4945087
• LogD (pH = 7.4): 2.527936
• Log P: 2.585967
• Molar Refractivity: 105.329 cm^3
• Polarizability: 42.13717 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -3.86
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5