2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide

• ChemBase ID: 482617
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: c1(C(C(=O)NCC2(O)CCCCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C17H25FN2O2/c1-20(2)15(13-7-6-8-14(18)11-13)16(21)19-12-17(22)9-4-3-5-10-17/h6-8,11,15,22H,3-5,9-10,12H2,1-2H3,(H,19,21)
• InChIKey: KUCNRBMJZYEGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2382965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77834773
• LogD (pH = 7.4): 2.0763812
• Log P: 2.1969547
• Molar Refractivity: 84.562 cm^3
• Polarizability: 32.86947 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: 2.88
• LOG S: -3.91
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5