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

• ChemBase ID: 352567
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H24FN3O/c1-16-13-20(19-9-3-5-11-22(19)25-16)23(28)26-18-8-6-12-27(15-18)14-17-7-2-4-10-21(17)24/h2-5,7,9-11,13,18H,6,8,12,14-15H2,1H3,(H,26,28)
• InChIKey: UUMLLUJVECTTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9512144
• LogD (pH = 7.4): 3.4626381
• Log P: 3.687971
• Molar Refractivity: 108.6052 cm^3
• Polarizability: 42.6382 Å^3
• Polar Surface Area: 45.23 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: 4.85
• LOG S: -4.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4