N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoline-6-carboxamide

• ChemBase ID: 520833
• Molecular Formular: C25H28FN3O
• Molecular Mass: 405.5077232
• Monoisotopic Mass: 405.22164075
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C25H28FN3O/c1-28(25(30)22-8-9-24-21(17-22)6-4-13-27-24)18-19-10-14-29(15-11-19)16-12-20-5-2-3-7-23(20)26/h2-9,13,17,19H,10-12,14-16,18H2,1H3
• InChIKey: LKJWCFJIIYKHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoline-6-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylquinoline-6-carboxamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-6-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1462423
• LogD (pH = 7.4): 2.9020708
• Log P: 4.072136
• Molar Refractivity: 118.7042 cm^3
• Polarizability: 46.327866 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -4.77
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6