5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 701268
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H20FN3O2/c19-15-4-6-16(7-5-15)24-12-13-2-1-9-22(11-13)18(23)14-3-8-17(20)21-10-14/h3-8,10,13H,1-2,9,11-12H2,(H2,20,21)
• InChIKey: ZNZIMOWZXCRIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 5-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9313114
• LogD (pH = 7.4): 2.1132255
• Log P: 2.116168
• Molar Refractivity: 90.7066 cm^3
• Polarizability: 33.679882 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.6
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4