3-[(4-butylpiperazin-1-yl)methyl]-7-chloro-1,2-dihydroquinolin-2-one

• ChemBase ID: 571809
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN1CCN(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)Cl
• InChI: InChI=1S/C18H24ClN3O/c1-2-3-6-21-7-9-22(10-8-21)13-15-11-14-4-5-16(19)12-17(14)20-18(15)23/h4-5,11-12H,2-3,6-10,13H2,1H3,(H,20,23)
• InChIKey: MGJXRWSGCLMAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-butylpiperazin-1-yl)methyl]-7-chloro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(4-butylpiperazin-1-yl)methyl]-7-chloro-1H-quinolin-2-one
• Synonyms: 3-[(4-butylpiperazin-1-yl)methyl]-7-chloroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04055616
• LogD (pH = 7.4): 1.6730525
• Log P: 3.1957314
• Molar Refractivity: 97.8663 cm^3
• Polarizability: 36.910378 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.62
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5