1-[(2-fluoro-5-methoxyphenyl)methyl]azepan-4-amine

• ChemBase ID: 865233
• Molecular Formular: C14H21FN2O
• Molecular Mass: 252.3277432
• Monoisotopic Mass: 252.16379152
• SMILES: c1(CN2CCC(N)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(CC1)N)F
• InChI: InChI=1S/C14H21FN2O/c1-18-13-4-5-14(15)11(9-13)10-17-7-2-3-12(16)6-8-17/h4-5,9,12H,2-3,6-8,10,16H2,1H3
• InChIKey: OKYVQLPZGXJYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-5-methoxyphenyl)methyl]azepan-4-amine
• IUPAC Traditional name: 1-[(2-fluoro-5-methoxyphenyl)methyl]azepan-4-amine
• Synonyms: 1-(2-fluoro-5-methoxybenzyl)azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1548505
• LogD (pH = 7.4): -1.332473
• Log P: 1.6282138
• Molar Refractivity: 71.3067 cm^3
• Polarizability: 27.705915 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -1.6
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3