N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase ID: 375828
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1ccncc1
• Canonical SMILES: CCN(C(=O)c1ccncc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O/c1-2-26(22(27)20-8-11-24-12-9-20)17-19-6-4-13-25(16-19)14-10-18-5-3-7-21(23)15-18/h3,5,7-9,11-12,15,19H,2,4,6,10,13-14,16-17H2,1H3
• InChIKey: MBHUSAMYNQKPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14268616
• LogD (pH = 7.4): 1.8778034
• Log P: 3.0951736
• Molar Refractivity: 107.2758 cm^3
• Polarizability: 40.64213 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -3.45
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6