3-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase ID: 583808
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: C1(C(=O)N2CC(OCc3cnccc3)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H23FN2O2/c22-18-7-5-17(6-8-18)21(9-10-21)20(25)24-12-2-4-19(14-24)26-15-16-3-1-11-23-13-16/h1,3,5-8,11,13,19H,2,4,9-10,12,14-15H2
• InChIKey: ZMRCPFMFHZQAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl}oxy)methyl]pyridine
• Synonyms: 3-{[(1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.8946216
• LogD (pH = 7.4): 2.9539447
• Log P: 2.9547698
• Molar Refractivity: 97.1813 cm^3
• Polarizability: 37.534 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.43
• LOG S: -2.56
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3