2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide

• ChemBase ID: 382900
• Molecular Formular: C16H24FN3O
• Molecular Mass: 293.3796632
• Monoisotopic Mass: 293.19034062
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C16H24FN3O/c1-20(2)15(11-4-3-5-12(17)10-11)16(21)19-14-8-6-13(18)7-9-14/h3-5,10,13-15H,6-9,18H2,1-2H3,(H,19,21)/t13-,14+,15?
• InChIKey: WCHIWQZNLMFAQJ-YIONKMFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(1s,4s)-4-aminocyclohexyl]acetamide
• Synonyms: N-(cis-4-aminocyclohexyl)-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7862425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9713635
• LogD (pH = 7.4): -1.2203174
• Log P: 1.4696878
• Molar Refractivity: 81.7071 cm^3
• Polarizability: 31.923927 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.59
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4