2,6-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 772094
• Molecular Formular: C28H34N4O
• Molecular Mass: 442.59576
• Monoisotopic Mass: 442.27326173
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H34N4O/c1-20-10-11-26-24(17-20)25(18-22(3)29-26)28(33)32-12-6-8-23(19-32)30-13-15-31(16-14-30)27-9-5-4-7-21(27)2/h4-5,7,9-11,17-18,23H,6,8,12-16,19H2,1-3H3
• InChIKey: YWFLWLKDSWNFJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}quinoline
• Synonyms: 2,6-dimethyl-4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6418037
• LogD (pH = 7.4): 4.3458843
• Log P: 4.8095546
• Molar Refractivity: 135.3039 cm^3
• Polarizability: 52.500504 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.45
• LOG S: -6.18
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3