2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(hydroxymethyl)cycloheptyl]acetamide

• ChemBase ID: 550280
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-21(2)16(14-9-5-6-10-15(14)19)17(23)20-18(13-22)11-7-3-4-8-12-18/h5-6,9-10,16,22H,3-4,7-8,11-13H2,1-2H3,(H,20,23)
• InChIKey: ALJDMTSWAZXFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(hydroxymethyl)cycloheptyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(hydroxymethyl)cycloheptyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[1-(hydroxymethyl)cycloheptyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8324444
• LogD (pH = 7.4): 2.6126885
• Log P: 2.6415234
• Molar Refractivity: 89.163 cm^3
• Polarizability: 34.706707 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.84
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5