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

• ChemBase ID: 575185
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: c1(nc2c(cc1CNCC(c1ccccc1)C)ccc(c2)Cl)N1CCN(C(=O)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCC(c1ccccc1)C)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H29ClN4O/c1-18(20-6-4-3-5-7-20)16-27-17-22-14-21-8-9-23(26)15-24(21)28-25(22)30-12-10-29(11-13-30)19(2)31/h3-9,14-15,18,27H,10-13,16-17H2,1-2H3
• InChIKey: BFALZVVVQQFJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2822958
• LogD (pH = 7.4): 2.4220288
• Log P: 4.4479165
• Molar Refractivity: 126.9347 cm^3
• Polarizability: 49.89235 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.83
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6