N-[2-(3-fluorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 491341
• Molecular Formular: C26H32FN3O4
• Molecular Mass: 469.5483832
• Monoisotopic Mass: 469.23768474
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H32FN3O4/c1-18-8-11-30(12-9-18)26(33)23-17-29(15-21-6-3-13-34-21)16-22(24(23)31)25(32)28-10-7-19-4-2-5-20(27)14-19/h2,4-5,14,16-18,21H,3,6-13,15H2,1H3,(H,28,32)
• InChIKey: YWHZOFVEOWQEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6002386
• LogD (pH = 7.4): 2.6002393
• Log P: 2.6002393
• Molar Refractivity: 127.9235 cm^3
• Polarizability: 48.506657 Å^3
• Polar Surface Area: 78.95 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: 1.22
• LOG S: -6.81
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7