1-(2-fluorophenyl)-2,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}cyclopropane-1-carboxamide

• ChemBase ID: 620230
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: C1(C(C1)(C)C)(C(=O)NCCNc1cnccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1(C)C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H22FN3O/c1-18(2)13-19(18,15-7-3-4-8-16(15)20)17(24)23-11-10-22-14-6-5-9-21-12-14/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: YCYMTLQNVNXXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-2,2-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(2-fluorophenyl)-2,2-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]cyclopropane-1-carboxamide
• Synonyms: 1-(2-fluorophenyl)-2,2-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1731083
• LogD (pH = 7.4): 2.4442146
• Log P: 2.449597
• Molar Refractivity: 92.7238 cm^3
• Polarizability: 35.027573 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.43
• LOG S: -2.81
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 6