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

• ChemBase ID: 552326
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: c1(C(C(=O)NC[C@H]2CC[C@H](C(=O)N)CC2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N)C
• InChI: InChI=1S/C18H26FN3O2/c1-22(2)16(14-5-3-4-6-15(14)19)18(24)21-11-12-7-9-13(10-8-12)17(20)23/h3-6,12-13,16H,7-11H2,1-2H3,(H2,20,23)(H,21,24)/t12-,13-,16?
• InChIKey: HWPWXOVUHZVVSG-RRNIMWOJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88429576
• LogD (pH = 7.4): 1.6652166
• Log P: 1.6941028
• Molar Refractivity: 91.173 cm^3
• Polarizability: 35.309574 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