3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 438356
• Molecular Formular: C26H33FN2O2
• Molecular Mass: 424.5508232
• Monoisotopic Mass: 424.25260653
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C26H33FN2O2/c1-19-14-20(2)16-22(15-19)10-12-26(31)29-13-5-6-21(18-29)9-11-25(30)28-17-23-7-3-4-8-24(23)27/h3-4,7-8,14-16,21H,5-6,9-13,17-18H2,1-2H3,(H,28,30)
• InChIKey: IQFHCRLGSQSQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.990852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.790958
• LogD (pH = 7.4): 4.790958
• Log P: 4.790958
• Molar Refractivity: 122.6935 cm^3
• Polarizability: 46.883167 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -6.6
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8