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

• ChemBase ID: 541750
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: C(=O)(c1c(nccc1)NC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CNc1ncccc1C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H25FN4O/c1-22-19-17(9-5-11-23-19)20(26)24(2)16-8-6-12-25(14-16)13-15-7-3-4-10-18(15)21/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3,(H,22,23)
• InChIKey: OBADFHAARJBYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.28
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.2232457
• LogD (pH = 7.4): 2.8858356
• Log P: 3.1221855
• Molar Refractivity: 103.3395 cm^3
• Polarizability: 38.18153 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.862183
• H Acceptors: 4