[2-(azepan-1-yl)ethyl][(2,5-difluorophenyl)methyl]ethylamine

• ChemBase ID: 836165
• Molecular Formular: C17H26F2N2
• Molecular Mass: 296.3985464
• Monoisotopic Mass: 296.20640528
• SMILES: c1(c(ccc(c1)F)F)CN(CCN1CCCCCC1)CC
• Canonical SMILES: CCN(Cc1cc(F)ccc1F)CCN1CCCCCC1
• InChI: InChI=1S/C17H26F2N2/c1-2-20(11-12-21-9-5-3-4-6-10-21)14-15-13-16(18)7-8-17(15)19/h7-8,13H,2-6,9-12,14H2,1H3
• InChIKey: BFMHCULOLVZEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)ethyl][(2,5-difluorophenyl)methyl]ethylamine
• IUPAC Traditional name: [2-(azepan-1-yl)ethyl][(2,5-difluorophenyl)methyl]ethylamine
• Synonyms: (2-azepan-1-ylethyl)(2,5-difluorobenzyl)ethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43021968
• LogD (pH = 7.4): 1.6565347
• Log P: 3.8704338
• Molar Refractivity: 84.5442 cm^3
• Polarizability: 32.208828 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.39
• LOG S: -4.1
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6