(1r,4r)-4-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide

• ChemBase ID: 664706
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NC[C@H]1CC[C@H](C(=O)N)CC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N)C
• InChI: InChI=1S/C18H26FN3O2/c1-22(2)16(13-7-9-15(19)10-8-13)18(24)21-11-12-3-5-14(6-4-12)17(20)23/h7-10,12,14,16H,3-6,11H2,1-2H3,(H2,20,23)(H,21,24)/t12-,14-,16?
• InChIKey: UZTDMAPMJAIAST-OFCDMGMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-4-{[2-(dimethylamino)-2-(4-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide
• Synonyms: trans-4-({[(dimethylamino)(4-fluorophenyl)acetyl]amino}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8108015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17076482
• LogD (pH = 7.4): 1.5443771
• Log P: 1.6941028
• Molar Refractivity: 91.173 cm^3
• Polarizability: 35.309765 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.57
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6