N-(4-fluoro-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 844873
• Molecular Formular: C21H27FN2O4
• Molecular Mass: 390.4484832
• Monoisotopic Mass: 390.19548557
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H27FN2O4/c1-14-12-17(22)6-7-18(14)23-19(25)8-5-16-4-3-9-24(13-16)21(26)20-15(2)27-10-11-28-20/h6-7,12,16H,3-5,8-11,13H2,1-2H3,(H,23,25)
• InChIKey: UNLBMVIAWBMDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.065415
• LogD (pH = 7.4): 2.0654156
• Log P: 2.0654156
• Molar Refractivity: 107.2205 cm^3
• Polarizability: 39.680603 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -5.43
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5