1-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]cyclopentane-1-carboxamide

• ChemBase ID: 773055
• Molecular Formular: C16H22FN3O2
• Molecular Mass: 307.3631832
• Monoisotopic Mass: 307.16960518
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C16H22FN3O2/c1-20(2)13(11-7-3-4-8-12(11)17)14(21)19-16(15(18)22)9-5-6-10-16/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H2,18,22)(H,19,21)
• InChIKey: SAKDDDRKYBCXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]cyclopentane-1-carboxamide
• Synonyms: 1-{[(dimethylamino)(2-fluorophenyl)acetyl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.330443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84650683
• LogD (pH = 7.4): 1.4031836
• Log P: 1.4179072
• Molar Refractivity: 81.7257 cm^3
• Polarizability: 31.64031 Å^3
• Polar Surface Area: 75.43 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: 0.94
• LOG S: -2.24
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5