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

• ChemBase ID: 564594
• Molecular Formular: C25H32FN3O3
• Molecular Mass: 441.5382832
• Monoisotopic Mass: 441.24277012
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O3/c1-18-13-24(30)22(14-27-18)25(31)29(17-21-6-4-12-32-21)15-19-8-10-28(11-9-19)16-20-5-2-3-7-23(20)26/h2-3,5,7,13-14,19,21H,4,6,8-12,15-17H2,1H3,(H,27,30)
• InChIKey: MQOYVRYGVDPERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64669824
• LogD (pH = 7.4): 2.208015
• Log P: 2.4766479
• Molar Refractivity: 124.4782 cm^3
• Polarizability: 46.94844 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.86
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7