4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 544607
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C1(C(=O)N2CCN(CC3CCCC3)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-16-6-7-19-17(12-16)18(13-20(25)22-19)21(26)24-10-8-23(9-11-24)14-15-4-2-3-5-15/h6-7,12,15,18H,2-5,8-11,13-14H2,1H3,(H,22,25)
• InChIKey: FZFUAYWGUJVVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}-6-methoxy-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78575826
• LogD (pH = 7.4): 0.9839325
• Log P: 1.7389358
• Molar Refractivity: 105.6987 cm^3
• Polarizability: 40.373222 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.92
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4