1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase ID: 673626
• Molecular Formular: C21H25FN2O2
• Molecular Mass: 356.4338032
• Monoisotopic Mass: 356.19000627
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCn1c(=O)cccc1C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C21H25FN2O2/c1-15-6-4-7-18(25)24(15)13-5-12-23-19(26)21(14-20(21,2)3)16-8-10-17(22)11-9-16/h4,6-11H,5,12-14H2,1-3H3,(H,23,26)
• InChIKey: YSDLVEITMSOWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]cyclopropane-1-carboxamide
• Synonyms: 1-(4-fluorophenyl)-2,2-dimethyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7238157
• LogD (pH = 7.4): 2.723816
• Log P: 2.723816
• Molar Refractivity: 102.2554 cm^3
• Polarizability: 38.08253 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.69
• LOG S: -4.1
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6