3,5-difluoro-2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 697131
• Molecular Formular: C19H20F2N2O3
• Molecular Mass: 362.3705064
• Monoisotopic Mass: 362.14419895
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)ncc(cc1F)F
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O3/c1-25-15-5-2-6-16(9-15)26-12-13-4-3-7-23(11-13)19(24)18-17(21)8-14(20)10-22-18/h2,5-6,8-10,13H,3-4,7,11-12H2,1H3
• InChIKey: RXWGHBZZYJQLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3,5-difluoro-2-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]pyridine
• Synonyms: 3,5-difluoro-2-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7215173
• LogD (pH = 7.4): 2.7215173
• Log P: 2.7215173
• Molar Refractivity: 92.0003 cm^3
• Polarizability: 34.811718 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.34
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5