1-[3-({[2-(4-acetylpiperazin-1-yl)-7-chloroquinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one

• ChemBase ID: 511557
• Molecular Formular: C23H30ClN5O2
• Molecular Mass: 443.9696
• Monoisotopic Mass: 443.20880291
• SMILES: c1(nc2c(cc1CNCCCN1C(=O)CCC1)ccc(c2)Cl)N1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCCCN1CCCC1=O)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H30ClN5O2/c1-17(30)27-10-12-29(13-11-27)23-19(14-18-5-6-20(24)15-21(18)26-23)16-25-7-3-9-28-8-2-4-22(28)31/h5-6,14-15,25H,2-4,7-13,16H2,1H3
• InChIKey: FGEGTLIWACULQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[2-(4-acetylpiperazin-1-yl)-7-chloroquinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-({[2-(4-acetylpiperazin-1-yl)-7-chloroquinolin-3-yl]methyl}amino)propyl]pyrrolidin-2-one
• Synonyms: 1-[3-({[2-(4-acetyl-1-piperazinyl)-7-chloro-3-quinolinyl]methyl}amino)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4750227
• LogD (pH = 7.4): -0.06871985
• Log P: 1.6023109
• Molar Refractivity: 123.1465 cm^3
• Polarizability: 48.204353 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.85
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7