4-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 583371
• Molecular Formular: C18H27FN4O2
• Molecular Mass: 350.4309832
• Monoisotopic Mass: 350.21180434
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C18H27FN4O2/c1-4-20-18(25)23-11-9-13(10-12-23)21-17(24)16(22(2)3)14-7-5-6-8-15(14)19/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: SDDJJNOHEYHNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-{[(dimethylamino)(2-fluorophenyl)acetyl]amino}-N-ethyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14478734
• LogD (pH = 7.4): 0.6357978
• Log P: 0.6646565
• Molar Refractivity: 95.4102 cm^3
• Polarizability: 36.45912 Å^3
• Polar Surface Area: 64.68 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: 1.65
• LOG S: -3.16
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5