2-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide

• ChemBase ID: 385205
• Molecular Formular: C24H29FN2O2
• Molecular Mass: 396.4976632
• Monoisotopic Mass: 396.2213064
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: Fc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccccc1C(=O)C)C
• InChI: InChI=1S/C24H29FN2O2/c1-18(28)21-10-4-5-11-22(21)24(29)26(2)16-19-8-7-14-27(17-19)15-13-20-9-3-6-12-23(20)25/h3-6,9-12,19H,7-8,13-17H2,1-2H3
• InChIKey: AFZDULIQHFOJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• IUPAC Traditional name: 2-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbenzamide
• Synonyms: 2-acetyl-N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480763
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1465849
• LogD (pH = 7.4): 2.8960462
• Log P: 3.5136857
• Molar Refractivity: 115.0869 cm^3
• Polarizability: 43.43606 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -3.85
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7