1-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl}azepane

• ChemBase ID: 855517
• Molecular Formular: C20H33N3
• Molecular Mass: 315.49612
• Monoisotopic Mass: 315.26744807
• SMILES: N1(CC(N(CC1)CCN1CCCCCC1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)CCN1CCCCCC1
• InChI: InChI=1S/C20H33N3/c1-18-7-9-20(10-8-18)23-16-15-22(19(2)17-23)14-13-21-11-5-3-4-6-12-21/h7-10,19H,3-6,11-17H2,1-2H3
• InChIKey: JFCPRFGTZARECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl}azepane
• IUPAC Traditional name: 1-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]ethyl}azepane
• Synonyms: 1-{2-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]ethyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57484627
• LogD (pH = 7.4): 1.7138128
• Log P: 4.171985
• Molar Refractivity: 100.7588 cm^3
• Polarizability: 38.821762 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.62
• LOG S: -2.72
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4