2-methoxy-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 715470
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-32-25-18-23(22-11-5-6-12-24(22)27-25)26(31)30-13-7-10-21(19-30)29-16-14-28(15-17-29)20-8-3-2-4-9-20/h2-6,8-9,11-12,18,21H,7,10,13-17,19H2,1H3
• InChIKey: IYMSHHGPROEBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2-methoxy-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 2-methoxy-4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9423233
• LogD (pH = 7.4): 3.6367085
• Log P: 4.088128
• Molar Refractivity: 127.4067 cm^3
• Polarizability: 49.700012 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.72
• LOG S: -4.76
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3