1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(quinolin-2-yl)piperazin-2-one

• ChemBase ID: 548963
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: N1(c2nc3c(cc2)cccc3)CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H19N3O3/c25-21-13-23(20-8-6-16-3-1-2-4-17(16)22-20)9-10-24(21)12-15-5-7-18-19(11-15)27-14-26-18/h1-8,11H,9-10,12-14H2
• InChIKey: UKAFPRNNIAHVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(quinolin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(quinolin-2-yl)piperazin-2-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-quinolinyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.464373
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7399673
• LogD (pH = 7.4): 3.1199923
• Log P: 3.1279764
• Molar Refractivity: 100.8321 cm^3
• Polarizability: 39.81625 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.45
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3