3-{[2-(3-fluorophenyl)azepan-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 380901
• Molecular Formular: C18H22FN3
• Molecular Mass: 299.3857832
• Monoisotopic Mass: 299.17977594
• SMILES: N1(Cc2c(nccc2)N)C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1Cc1cccnc1N
• InChI: InChI=1S/C18H22FN3/c19-16-8-4-6-14(12-16)17-9-2-1-3-11-22(17)13-15-7-5-10-21-18(15)20/h4-8,10,12,17H,1-3,9,11,13H2,(H2,20,21)
• InChIKey: AWNUNOMNQZSAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3-fluorophenyl)azepan-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[2-(3-fluorophenyl)azepan-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[2-(3-fluorophenyl)azepan-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9670793
• LogD (pH = 7.4): 2.7793775
• Log P: 3.6843786
• Molar Refractivity: 88.6999 cm^3
• Polarizability: 33.49523 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -3.11
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3