1-(4-{7-chloro-3-[(cycloheptylamino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 331600
• Molecular Formular: C23H31ClN4O
• Molecular Mass: 414.97144
• Monoisotopic Mass: 414.21863931
• SMILES: c1(nc2c(cc1CNC1CCCCCC1)ccc(c2)Cl)N1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNC1CCCCCC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H31ClN4O/c1-17(29)27-10-12-28(13-11-27)23-19(16-25-21-6-4-2-3-5-7-21)14-18-8-9-20(24)15-22(18)26-23/h8-9,14-15,21,25H,2-7,10-13,16H2,1H3
• InChIKey: ROTXGSUBEXUWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{7-chloro-3-[(cycloheptylamino)methyl]quinolin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{7-chloro-3-[(cycloheptylamino)methyl]quinolin-2-yl}piperazin-1-yl)ethanone
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-7-chloro-3-quinolinyl]methyl}cycloheptanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1246784
• LogD (pH = 7.4): 2.1341472
• Log P: 4.3136487
• Molar Refractivity: 118.7107 cm^3
• Polarizability: 47.00041 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -4.43
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4