N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase ID: 795154
• Molecular Formular: C20H29FN2O
• Molecular Mass: 332.4554632
• Monoisotopic Mass: 332.22639178
• SMILES: c1(c(c(ccc1CN1CC(CNC(=O)C=C(C)C)CCC1)C)F)C
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1ccc(c(c1C)F)C)C
• InChI: InChI=1S/C20H29FN2O/c1-14(2)10-19(24)22-11-17-6-5-9-23(12-17)13-18-8-7-15(3)20(21)16(18)4/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H,22,24)
• InChIKey: LNIFZOVNFQNCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC Traditional name: N-({1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• Synonyms: N-{[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.404176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0902852
• LogD (pH = 7.4): 2.8330426
• Log P: 4.0026584
• Molar Refractivity: 99.0475 cm^3
• Polarizability: 37.36893 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.62
• LOG S: -4.72
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5