1-[(4-fluorophenyl)methanesulfonyl]-N-(piperidin-4-yl)azepan-3-amine

• ChemBase ID: 828010
• Molecular Formular: C18H28FN3O2S
• Molecular Mass: 369.4972232
• Monoisotopic Mass: 369.18862637
• SMILES: S(=O)(=O)(N1CC(NC2CCNCC2)CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1CCCCC(C1)NC1CCNCC1
• InChI: InChI=1S/C18H28FN3O2S/c19-16-6-4-15(5-7-16)14-25(23,24)22-12-2-1-3-18(13-22)21-17-8-10-20-11-9-17/h4-7,17-18,20-21H,1-3,8-14H2
• InChIKey: SFZFFNDUQSYJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methanesulfonyl]-N-(piperidin-4-yl)azepan-3-amine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methanesulfonyl]-N-(piperidin-4-yl)azepan-3-amine
• Synonyms: 1-[(4-fluorobenzyl)sulfonyl]-N-piperidin-4-ylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.280082
• LogD (pH = 7.4): -2.1189718
• Log P: 1.1209549
• Molar Refractivity: 97.5061 cm^3
• Polarizability: 38.999413 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.71
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4