N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 411583
• Molecular Formular: C25H32FN3O2
• Molecular Mass: 425.5388832
• Monoisotopic Mass: 425.2478555
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O2/c1-19-8-9-21(15-27-19)25(30)29(18-23-6-4-14-31-23)16-20-10-12-28(13-11-20)17-22-5-2-3-7-24(22)26/h2-3,5,7-9,15,20,23H,4,6,10-14,16-18H2,1H3
• InChIKey: SCSVEQJTUDGOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-6-methyl-N-(tetrahydro-2-furanylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4396919
• LogD (pH = 7.4): 2.2345622
• Log P: 2.958107
• Molar Refractivity: 120.7172 cm^3
• Polarizability: 46.133553 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.04
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7